From fb4168e85b7aa69ed8b5a52d3ab9e94f21216285 Mon Sep 17 00:00:00 2001 From: Daniel Probst Date: Thu, 17 Feb 2022 22:17:37 +0100 Subject: [PATCH] Publication release --- .flake8 | 2 + .gitignore | 7 + README.md | 308 +- bin/rbt-canonicalize.py | 48 + bin/rbt-evaluate.py | 397 + bin/rbt-extract.py | 32 + bin/rbt-preprocess.py | 373 + bin/rbt-randomize-ec.py | 52 + conda.yml | 11 + data/ecreact-1.0.csv | 62223 +++++++++++++++++ data/molecules.txt | 12 + data/patterns.txt | 11 + img/fig_2.png | Bin 0 -> 1228121 bytes img/fig_sources.png | Bin 0 -> 73024 bytes mypy.ini | 8 + pyproject.toml | 3 + requirements.txt | 6 + requirements_conda.txt | 1 + rxn_biocatalysis_tools/__init__.py | 11 + rxn_biocatalysis_tools/chemical_reaction.py | 442 + rxn_biocatalysis_tools/enzymatic_reaction.py | 180 + rxn_biocatalysis_tools/py.typed | 0 rxn_biocatalysis_tools/tokenizer.py | 92 + rxn_biocatalysis_tools/utils.py | 11 + setup.cfg | 49 + setup.py | 5 + test/__init__.py | 1 + test/test_enzymatic_reaction.py | 86 + test/test_tokenizer.py | 62 + test_requirements.txt | 5 + 30 files changed, 64436 insertions(+), 2 deletions(-) create mode 100644 .flake8 create mode 100644 bin/rbt-canonicalize.py create mode 100644 bin/rbt-evaluate.py create mode 100644 bin/rbt-extract.py create mode 100644 bin/rbt-preprocess.py create mode 100644 bin/rbt-randomize-ec.py create mode 100644 conda.yml create mode 100644 data/ecreact-1.0.csv create mode 100644 data/molecules.txt create mode 100644 data/patterns.txt create mode 100644 img/fig_2.png create mode 100644 img/fig_sources.png create mode 100644 mypy.ini create mode 100644 pyproject.toml create mode 100644 requirements.txt create mode 100644 requirements_conda.txt create mode 100644 rxn_biocatalysis_tools/__init__.py create mode 100644 rxn_biocatalysis_tools/chemical_reaction.py create mode 100644 rxn_biocatalysis_tools/enzymatic_reaction.py create mode 100644 rxn_biocatalysis_tools/py.typed create mode 100644 rxn_biocatalysis_tools/tokenizer.py create mode 100644 rxn_biocatalysis_tools/utils.py create mode 100644 setup.cfg create mode 100644 setup.py create mode 100644 test/__init__.py create mode 100644 test/test_enzymatic_reaction.py create mode 100644 test/test_tokenizer.py create mode 100644 test_requirements.txt diff --git a/.flake8 b/.flake8 new file mode 100644 index 0000000..a6578a3 --- /dev/null +++ b/.flake8 @@ -0,0 +1,2 @@ +[flake8] +extend-ignore = E501 diff --git a/.gitignore b/.gitignore index b6e4761..413364b 100644 --- a/.gitignore +++ b/.gitignore @@ -127,3 +127,10 @@ dmypy.json # Pyre type checker .pyre/ + +# vscode settings +/.vscode + +# Ignore figures and tables +/figures/svg/* +/figures/tables/* \ No newline at end of file diff --git a/README.md b/README.md index 0992884..eb8c5fd 100644 --- a/README.md +++ b/README.md @@ -1,2 +1,306 @@ -# green_cat_rxn -RXN for biochemical reactions +# :leaves: Biocatalysis Model + +*Biocatalysed Synthesis Planning using Data-driven Learning* + +## Table of Contents + +- [Abstract](#abstract) +- [Data](#data) + - [ECREACT](#ecreact) + - [Data Sources](#data-sources) +- [Using the Pre-trained Model](#using-the-pre-trained-model) +- [Training your own Model](#training-your-own-model) + - [Setup Environment](#setup-environment) + - [Data Pre-processing](#data-pre-precessing) + - [Training using OpenNMT-py](#training-using-opennmt-py) + - [Evaluation](#evaluation) + +## Abstract + +Enzyme catalysts are an integral part of green chemistry strategies towards a more sustainable and resource-efficient chemical synthesis. However, the use of biocatalysed reactions in retrosynthetic planning clashes with the difficulties in predicting the enzymatic activity on unreported substrates and enzyme-specific stereo- and regioselectivity. As of now, only rule-based systems support retrosynthetic planning using biocatalysis, while initial data-driven approaches are limited to forward predictions. Here, we extend the data-driven forward reaction as well as retrosynthetic pathway prediction models based on the Molecular Transformer architecture to biocatalysis. The enzymatic knowledge is learned from an extensive data set of publicly available biochemical reactions with the aid of a new class token scheme based on the enzyme commission classification number, which captures catalysis patterns among different enzymes belonging to the same hierarchy. The forward reaction prediction model (top-1 accuracy of 49.6%), the retrosynthetic pathway (top-1 single-step round-trip accuracy of 39.6%) and the curated data set are made publicly available to facilitate the adoption of enzymatic catalysis in the design of greener chemistry processes. + +## Data + +Enzymatic reactions and the accompanying EC numbers were extracted from four databases, namely Rhea, BRENDA, PathBank, and MetaNetX and merged into a new data set, named ECREACT, containing enzyme-catalysed reactions with the respective EC number. + +### ECREACT + +The ECREACT data set contains samples of all 7 EC classes (1: Oxidoreductases, 2: Transferases, 3: Hydrolases, 4: Lyases, 5: Isomerases, 6: Ligases, 7: Translocases) distributed as shown in (a). The distributions of the substrates and products are shown in the TMAPS (b) and (c) respectively. + +![Figure 2](img/fig_2.png) + +The data set is available as a `.csv` file in the following format: + +```csv +rxn_smiles,ec,source +CC=O.O.O=O|1.2.3.1>>CC(=O)[O-],1.2.3.1,brenda_reaction_smiles +CC(N)=O.O|3.5.1.4>>CC(=O)O,3.5.1.4,brenda_reaction_smiles +... +``` + +The field `rxn_smiles` is a reaction SMILES extended with the EC number on the reactant side. The reactants and the EC number are separated by a pipe `|`. The field `ec` is the EC number. Be aware that they can also contain entries such as `1.20.1.M1` or `1.14.-.-`. The field `source` describes the source database of the reaction information. + +**[Download ECREACT 1.0](data/ecreact-1.0.csv)** + +### Data Sources + +ECREACT is composed of data from four publicly accessible databases: + +- [Rhea](https://www.rhea-db.org/), an expert-curated knowledgebase of chemical and transport reactions of biological interest - and the standard for enzyme and transporter annotation in UniProtKB. [:file_cabinet:](ftp://ftp.expasy.org/databases/rhea/txt/rhea-reactions.txt.gz) +- [BRENDA](https://www.brenda-enzymes.org/), an information system representing one of the most comprehensive enzyme repositories. [:file_cabinet:](https://www.brenda-enzymes.org/download_brenda_without_registration.php) +- [PathBank](https://pathbank.org/), an interactive, visual database containing more than 100 000 machine-readable pathways found in model organisms such as humans, mice, E. coli, yeast, and Arabidopsis thaliana. [:file_cabinet:](https://pathbank.org/downloads/pathbank_all_biopax.zip) +- [MetaNetX](https://www.metanetx.org/), an online platform for accessing, analyzing and manipulating genome-scale metabolic networks (GSM) as well as biochemical pathways. [:file_cabinet:](https://www.metanetx.org/mnxdoc/mnxref.html) + +The contributions by EC class from each of the data sources is shown in the plot below. + +![Figure Sources](img/fig_sources.png) + +## Using the Pre-trained Model + +We provide a model for retrosynthetic pathway prediction pre-trained on ECREACT as part of the [IBM RXN for Chemistry](https://rxn.res.ibm.com/) platform. This model can also be used through the [Python wrapper](https://github.com/rxn4chemistry/rxn4chemistry) for the IBM RXN for Chemistry API. You can get a free API key [here](https://rxn.res.ibm.com/rxn/user/profile). + +```python +api_key = 'API_KEY' +from rxn4chemistry import RXN4ChemistryWrapper + +rxn4chemistry_wrapper = RXN4ChemistryWrapper(api_key=api_key) + +# NOTE: you can create a project or set an esiting one using: +# rxn4chemistry_wrapper.set_project('PROJECT_ID') +rxn4chemistry_wrapper.create_project('test_wrapper') +print(rxn4chemistry_wrapper.project_id) + +response = rxn4chemistry_wrapper.predict_automatic_retrosynthesis( + 'OC1C(O)C=C(Br)C=C1', ai_model='enzymatic-2021-04-16' +) +results = rxn4chemistry_wrapper.get_predict_automatic_retrosynthesis_results( + response['prediction_id'] +) + +print(results['status']) + +# NOTE: upon 'SUCCESS' you can inspect the predicted retrosynthetic paths. +print(results['retrosynthetic_paths'][0]) +``` + +## Training your own Model + +### Setup Environment + +As not all dependencies are available from PyPI for all platforms, we suggest you create a conda environment from the supplied [conda.yml](conda.yml): + +```bash +conda env create -f conda.yml +conda activate rxn-biocatalysis-tools +``` + +Alternatively, :leaves: RXN Biocatalysis Tools are available as a PyPI package and can be installed usining pip; however, not all dependencies will be installed depending on your platform. + +```bash +pip install rxn_biocatalysis_tools +``` + +### Data Pre-processing + +The :leaves: RXN Biocatalysis Tools Python package installs a script that can be used to preprocess reaction data. Reaction data can be combined, filtered, or augmented as explained in the usage documentation below. After these initial steps, the data is tokenized and split into training, validation, and testing `src` (reactants + EC) and `tgt` (product/s) files. The output data structure generated by the script is the following, depending on the options set. + +```bash +. +└── experiments + ├── 1 + │ ├── combined.txt + │ ├── src-test.txt + │ ├── src-train.txt + │ ├── src-valid.txt + │ ├── tgt-test.txt + │ ├── tgt-train.txt + │ └── tgt-valid.txt + ├── 2 + │ ├── combined.txt + │ ├── src-test.txt + │ ├── src-train.txt + │ ├── src-valid.txt + │ ├── tgt-test.txt + │ ├── tgt-train.txt + │ └── tgt-valid.txt + └── 3 + ├── combined.txt + ├── src-test.txt + ├── src-train.txt + ├── src-valid.txt + ├── tgt-test.txt + ├── tgt-train.txt + └── tgt-valid.txt +``` + +Usage of the script: + +```bash +rbt-preprocess INPUT_FILE ... OUTPUT_DIRECTORY [--remove-patterns=FILE_PATH] [--remove-molecules=FILE_PATH] [--ec-level=LEVEL; default=3] [-max-products=MAX_PRODUCTS; default=1] [--min-atom-count=MIN_ATOM_COUNT; default=4] [--bi-directional] [--split-products] +``` + +| Argument / Option | Example | Description | Default | +|---------------------|---------------------------|--------------------------------------------------------------|------------| +| INPUT_FILE ... | file1.csv file2.csv | File(s) containing enzymatic reaction SMILES1 | | +| OUTPUT_DIRECTORY | /output/directory/ | The directory to which output files will be written | | +| --remove-patterns | patterns.txt | SMARTS patterns for molecules to be removed2 | | +| --remove-molecules | molecules.txt | Molecule SMILES to be removed3 | | +| --ec-level | --ec-level 1 --ec-level 2 | The number of EC levels to be exported, can be repreated | 3 | +| --max-products | --max-products 1 | The max number of products (rxns with more are dropped) | 1 | +| --min-atom-count | --min-atom-count 4 | The min atom count (smaller molecules are removed) | 4 | +| --bi-directional | --bi-directional | Whether to create the inverse of every reaction4 | | +| --split-products | --split-products | Whether to split reactions with multiple prodcuts5| | + +1Example of an enzymatic reaction SMILES: `CC(N)=O.O|3.5.1.4>>CC(=O)O`
+2See [patterns.txt](data/patterns.txt) for an example
+3See [molecules.txt](data/molecules.txt) for an example
+4Example: For the reaction `CC(N)=O.O|3.5.1.4>>CC(=O)O`, the reaction `CC(=O)O|3.5.1.4>>CC(N)=O.O` will be added
+5Example: The reaction `A|3.5.1.4>>B.C` is split into reactions `A|3.5.1.4>>B` and `A|3.5.1.4>>C`
+ +### Training using OpenNMT-py + +The first step in the OpenNMT is to run `onmt_preprocess` for both the forward and backward models. In the examples below, the data with 3 EC-levels is used. You will probably have to adapt the paths, depending on your directory structure and platform. + +The pre-processed USPTO files can be found [here](https://github.com/rxn4chemistry/OpenNMT-py/tree/carbohydrate_transformer/data/uspto_dataset). + +``` bash +DATASET=data/uspto_dataset +DATASET_TRANSFER=experiments/3 + +# forward +onmt_preprocess -train_src "${DATASET}/src-train.txt" "${DATASET_TRANSFER}/src-train.txt" \ + -train_tgt "${DATASET}/tgt-train.txt" "${DATASET_TRANSFER}/tgt-train.txt" -train_ids uspto transfer \ + -valid_src "${DATASET}/src-valid.txt" -valid_tgt "${DATASET_TRANSFER}/tgt-valid.txt" \ + -save_data "preprocessing/multitask_forward" \ + -src_seq_length 3000 -tgt_seq_length 3000 \ + -src_vocab_size 3000 -tgt_vocab_size 3000 \ + -share_vocab + +# backward +onmt_preprocess -train_src "${DATASET}/tgt-train.txt" "${DATASET_TRANSFER}/tgt-train.txt" \ + -train_tgt "${DATASET}/src-train.txt" "${DATASET_TRANSFER}/src-train.txt" -train_ids uspto transfer \ + -valid_src "${DATASET}/tgt-valid.txt" -valid_tgt "${DATASET_TRANSFER}/src-valid.txt" \ + -save_data "preprocessing/multitask_backward" \ + -src_seq_length 3000 -tgt_seq_length 3000 \ + -src_vocab_size 3000 -tgt_vocab_size 3000 \ + -share_vocab +``` + +Once the OpenNMT pre-preprocessing has finished, the actual training can be started: + +```bash +# if forward +DATASET="preprocessing/multitask_forward" +OUTDIR="/model/multitask_forward" +LOGDIR="/logs/forward" +# end if + +# if backward +DATASET="preprocessing/multitask_backward" +OUTDIR="model/multitask_backward" +LOGDIR="logs/backward" +# end if + +W1=9 +W2=1 + +onmt_train -data ${DATASET} \ + -save_model ${OUTDIR} \ + -data_ids uspto transfer --data_weights ${W1} ${W2} \ + -seed 42 -gpu_ranks 0 \ + -train_steps 250000 -param_init 0 \ + -param_init_glorot -max_generator_batches 32 \ + -batch_size 6144 -batch_type tokens \ + -normalization tokens -max_grad_norm 0 -accum_count 4 \ + -optim adam -adam_beta1 0.9 -adam_beta2 0.998 -decay_method noam \ + -warmup_steps 8000 -learning_rate 2 -label_smoothing 0.0 \ + -layers 4 -rnn_size 384 -word_vec_size 384 \ + -encoder_type transformer -decoder_type transformer \ + -dropout 0.1 -position_encoding -share_embeddings \ + -global_attention general -global_attention_function softmax \ + -self_attn_type scaled-dot -heads 8 -transformer_ff 2048 \ + --tensorboard --tensorboard_log_dir ${LOGDIR} +``` + +### Evaluation + +The test set is evaluated using `onmt_translate`. Three new files are generated: + +- `tgt-pred.txt` (forward prediction) +- `src-pred.txt` (backward prediction) +- `tgt-pred-rtrp.txt` (roundtriip prediction, a backward prediction followed by a forward prediction) + +Before the roundtrip prediction, the SMILES in `src-pred.txt` should be standardized using the script `rbt-preprocess`. The script does not edit the file in place, so good practise is to rename `src-pred.txt` to `src-pred-noncanon.txt` and then run: + +```bash +rbt-canonicalize src-pred-noncanon.txt src-pred.txt +``` + +Example evaluation scripts: + +```bash +# forward prediction + +DATASET_TRANSFER="experiments/3" + +# Get the newest file from the model directory +MODEL=$(ls model/multitask_forward*.pt -t | head -1) + +onmt_translate -model "${MODEL}" \ + -src "${DATASET_TRANSFER}/src-test.txt" \ + -output "${DATASET_TRANSFER}/tgt-pred.txt" \ + -n_best 10 -beam_size 10 -max_length 300 -batch_size 64 \ + -gpu 0 +``` + +```bash +# backward prediction + +DATASET_TRANSFER="experiments/3" + +# Get the newest file from the model directory +MODEL=$(ls model/multitask_backward*.pt -t | head -1) + +onmt_translate -model "${MODEL}" \ + -src "${DATASET_TRANSFER}/tgt-test.txt" \ + -output "${DATASET_TRANSFER}/src-pred.txt" \ + -n_best 10 -beam_size 10 -max_length 300 -batch_size 64 \ + -gpu 0 +``` + +```bash +# roundtrip prediction + +DATASET_TRANSFER="experiments/3" + +# Get the newest file from the model directory +MODEL=$(ls model/multitask_forward*.pt -t | head -1) + +onmt_translate -model "${MODEL}" \ + -src "${DATASET_TRANSFER}/src-pred.txt" \ + -output "${DATASET_TRANSFER}/tgt-pred-rtrp.txt" \ + -n_best 1 -beam_size 5 -max_length 300 -batch_size 64 \ + -gpu 0 +``` + +The :leaves: RXN Biocatalysis Tools PyPI package contains an evaluation script that calculates accuracies from the files produced above. For these examples, the `INPUT_FOLDER` is the same as `DATASET_TRANSFER`, `--n-best-fw`, `--top-n-fw`, `--top-n-bw`, `--top-n-rtr` are all set to `10`. + +```bash +rbt-evaluate INPUT_FOLDER --name=NAME [--n-best-fw=N_BEST_FW; default=5] [--n-best-bw=N_BEST_BW; default=10] [--n-best-rtr=N_BEST_RTR; default=1] [--top-n-fw=TOP_N_FW; default=1] [--top-n-fw=TOP_N_FW; default=1] [--top-n-bw=TOP_N_BW; default=1] [--top-n-rtr=TOP_N_RTR; default=1] [--top-n-range] [--isomeric-smiles | --no-isomeric-smiles; default:--isomeric-smiles] +``` + +| Argument / Option | Example | Description | Default | +|---------------------|---------------------------|--------------------------------------------------------------|------------| +| INPUT_FOLDER | /input/directory/ | The folder containing the src and tgt files | | +| --name | experiment-3 | The name of the output evaluation csv file | | +| --n-best-fw | --n-best-fw 10 | The number of calculated tgt predictions per src | 5 | +| --n-best-bw | --n-best-bw 10 | The number of calculated src predictions per tgt | 10 | +| --n-best-rtr | --n-best-rtr 1 | The number of calculated (roundtrip) tgt predictions per predicted src| 1 | +| --top-n-fw | --top-n-fw 10 | The number of forward predictions to consider in the evaluation | 1 | +| --top-n-bw | --top-n-bw 10 | The number of backward predictions to consider in the evaluation | 1 | +| --top-n-rtr | --top-n-rtr 10 | The number of roundtrip predictions to consider in the evaluation | 1 | +| --top-n-range | --top-n-range | Whether to consider the forward, backward, and roundtrip predictions *up to* the respective top-n numbers in the evaluation | | +| --isomeric-smiles | --isomeric-smiles | Do **not** ignore stereochemistry during the evaluation | | +| --no-isomeric-smiles| --no-isomeric-smiles | Ignore stereochemistry during the evaluation | | + +The evaluation will produce multiple new files in `INPUT_FOLDER`: A `.csv` file with the fields `metric`, `type`, `top`, `ec`, and `value`; and multiple files containing correct and incorrect forward, backward, and roundtrip predictions for each top-n. In addition, the accuracy of *only* predicting the EC number is calculated and the respective files written out as well. diff --git a/bin/rbt-canonicalize.py b/bin/rbt-canonicalize.py new file mode 100644 index 0000000..cb89939 --- /dev/null +++ b/bin/rbt-canonicalize.py @@ -0,0 +1,48 @@ +#!/usr/bin/env python + +import click +from rxn_biocatalysis_tools import EnzymaticReaction, tokenize_smiles + + +@click.command() +@click.argument("input_file", type=click.Path(exists=True)) +@click.argument("output_file", type=click.Path()) +@click.option("--pipe", is_flag=True) +def main(input_file: str, output_file: str, pipe: bool): + pipe_char = "" + if pipe: + pipe_char = " |" + + smiles = [] + with open(input_file, "r") as f: + for line in f: + smiles.append(line.strip()) + + with open(output_file, "w+") as f: + for original_smiles in smiles: + # In case of a predicted source which includes the EC number (always starting with "[v") + # we need to take care of this + smiles_part = original_smiles.replace(" ", "") + ec_part = "" + + # Writing non-sense items that occur in the backward prediction as is + try: + ec_index = smiles_part.find("[v") + if ec_index > -1: + ec_part = f" {smiles_part[ec_index:].strip()}".replace("][", "] [") + smiles_part = smiles_part[:ec_index].strip() + + # Using the EnzymaticReaction class here to get canonicalisation + ordering + # ">>" is needed for it to be recoganised as a valid rxn smiles / smarts + rxn = EnzymaticReaction(smiles_part + ">>") + rxn.sort() + sorted_canonicalised_smiles = ".".join(rxn.get_reactants_as_smiles()) + f.write( + f"{tokenize_smiles(sorted_canonicalised_smiles)}{pipe_char}{ec_part}\n" + ) + except: + f.write(f"{original_smiles}\n") + + +if __name__ == "__main__": + main() diff --git a/bin/rbt-evaluate.py b/bin/rbt-evaluate.py new file mode 100644 index 0000000..425c35c --- /dev/null +++ b/bin/rbt-evaluate.py @@ -0,0 +1,397 @@ +#!/usr/bin/env python +from typing import List, DefaultDict, Tuple, Dict +from collections import defaultdict +from pathlib import Path + +import click +import pandas as pd +from tqdm import trange + +from rxn_biocatalysis_tools import ( + EnzymaticReaction, + detokenize_enzymatic_reaction_smiles, +) + + +def get_ec_prediction_accuracy( + ground_truth: List[EnzymaticReaction], + predictions: List[List[EnzymaticReaction]], + pred_level: int = 3, + group_by_level: int = 1, + top_n: int = 1, +) -> Tuple[Dict[str, float], List[str], List[Tuple[str, str]]]: + """Returns the prediction accuracy of EC classes at a given level. + + Args: + ground_truth: The enzymatic reactions representing the ground truth. + predictions: The enzymatic reactions representing the predictions. + pred_level: The predicted EC level. Defaults to 3. + group_by_level: The EC level by which to group and evaluate correctness (up to pred_level). Defaults to 1. + top_n: The number of predictions per ground truth reaction to consider. Defaults to 1. + + Returns: + Per-group and overall accuracies. + """ + n_correct: DefaultDict[str, int] = defaultdict(int) + n_total: DefaultDict[str, int] = defaultdict(int) + + n_correct_total = 0 + + incorrect = [] + correct = [] + for gt, preds in zip(ground_truth, predictions): + pred_ecs = [pred.get_ec(pred_level) for pred in preds[:top_n]] + if gt.get_ec(pred_level) in pred_ecs: + n_correct[gt.get_ec(group_by_level)] += 1 + n_correct_total += 1 + correct.append(gt.get_ec(pred_level)) + else: + incorrect.append((gt.get_ec(pred_level), pred_ecs[0])) + + n_total[gt.get_ec(group_by_level)] += 1 + + results = {} + for key, value in n_total.items(): + results[key] = n_correct[key] / value + + results["overall"] = n_correct_total / len(ground_truth) + + return results, correct, incorrect + + +def get_accuracies( + ground_truth: List[EnzymaticReaction], + predictions: List[List[EnzymaticReaction]], + group_by_level: int = 1, + top_n: int = 1, +) -> Tuple[Dict[str, float], List[str], List[Tuple[str, str]]]: + """Returns the reaction (plus EC number for backward) prediction accuracies. + + Args: + ground_truth: The enzymatic reactions representing the ground truth. + predictions: The enzymatic reactions representing the predictions. + group_by_level: The EC level by which to group and evaluate correctness. Defaults to 1. + top_n: The number of predictions per ground truth reaction to consider. Defaults to 1. + + Returns: + Per-group and overall accuracies. + """ + n_correct: DefaultDict[str, int] = defaultdict(int) + n_total: DefaultDict[str, int] = defaultdict(int) + n_correct_total = 0 + correct = [] + incorrect = [] + + for gt, preds in zip(ground_truth, predictions): + pred_rxns = [pred.to_string() for pred in preds[:top_n]] + if gt.to_string() in pred_rxns: + n_correct[gt.get_ec(group_by_level)] += 1 + n_correct_total += 1 + correct.append(gt.to_string()) + else: + incorrect.append((gt.to_string(), pred_rxns[0])) + + n_total[gt.get_ec(group_by_level)] += 1 + + results = {} + for key, value in n_total.items(): + results[key] = n_correct[key] / value + + results["overall"] = n_correct_total / len(ground_truth) + + return results, correct, incorrect + + +@click.command() +@click.argument("project_path", type=click.Path(exists=True)) +@click.option( + "n_best_fw", + "--n-best-fw", + default=5, + show_default=True, + help="The number (n) of calculated tgt predictions per src.", +) +@click.option( + "n_best_bw", + "--n-best-bw", + default=10, + show_default=True, + help="The number (n) of calculated src predictions per tgt.", +) +@click.option( + "n_best_rtr", + "--n-best-rtr", + default=1, + show_default=True, + help="The number (n) of calculated (roundtrip) tgt predictions per predicted src.", +) +@click.option( + "top_n_fw", + "--top-n-fw", + multiple=True, + type=int, + default=[1], + show_default=True, + help="The number (n) of forward predictions to consider in the evaluation.", +) +@click.option( + "top_n_bw", + "--top-n-bw", + multiple=True, + type=int, + default=[1], + show_default=True, + help="The number (n) of backward predictions to consider in the evaluation.", +) +@click.option( + "top_n_rtr", + "--top-n-rtr", + multiple=True, + type=int, + default=[1], + show_default=True, + help="The number (n) of roundtrip predictions to consider in the evaluation.", +) +@click.option( + "name", + "--name", + help="Writes the result to a csv file with this name.", +) +@click.option( + "top_n_range", + "--top-n-range", + is_flag=True, + help="Whether to consider the forward, backward, and roundtrip predictions *up to* the respective top numbers (n) in the evaluation.", +) +@click.option( + "--isomeric-smiles/--no-isomeric-smiles", + "isomeric_smiles", + default=True, + help="Whether to evaluate stereochemistry.", +) +def main( + project_path: str, + n_best_fw: int, + n_best_bw: int, + n_best_rtr: int, + top_n_fw: Tuple[int, ...], + top_n_bw: Tuple[int, ...], + top_n_rtr: Tuple[int, ...], + name: str, + top_n_range: bool, + isomeric_smiles: bool, +): + """The main function to evaluate greencatrxn data.""" + + # + # Load the data supplied by options + # + + base_path = Path(project_path) + + max_top_n_fw = max(top_n_fw) + max_top_n_bw = max(top_n_bw) + max_top_n_rtr = max(top_n_rtr) + + if top_n_range: + top_n_fw = tuple(range(1, max_top_n_fw + 1)) + top_n_bw = tuple(range(1, max_top_n_bw + 1)) + top_n_rtr = tuple(range(1, max_top_n_rtr + 1)) + + data = {} + + data["src-test"] = [line.strip() for line in open(Path(base_path, "src-test.txt"))] + data["tgt-test"] = [line.strip() for line in open(Path(base_path, "tgt-test.txt"))] + data["src-pred"] = [line.strip() for line in open(Path(base_path, "src-pred.txt"))] + data["tgt-pred"] = [line.strip() for line in open(Path(base_path, "tgt-pred.txt"))] + + if Path(base_path, "tgt-pred-rtrp.txt").exists(): + data["tgt-pred-rtr"] = [ + line.strip() for line in open(Path(base_path, "tgt-pred-rtrp.txt")) + ] + + rxns_ground_truth = [] + for i in trange(len(data["src-test"])): + rxns_ground_truth.append( + EnzymaticReaction( + detokenize_enzymatic_reaction_smiles( + f"{data['src-test'][i]}>>{data['tgt-test'][i]}" + ), + isomericSmiles=isomeric_smiles, + ) + ) + + rxns_forward_pred = [] + for i in trange(len(data["src-test"])): + offset = i * n_best_fw + candidates = [] + for j in range(offset, offset + max_top_n_fw): + try: + candidates.append( + EnzymaticReaction( + detokenize_enzymatic_reaction_smiles( + f"{data['src-test'][i]}>>{data['tgt-pred'][j]}" + ), + isomericSmiles=isomeric_smiles, + ) + ) + except: + candidates.append(EnzymaticReaction("C>>C")) + + rxns_forward_pred.append(candidates) + + rxns_backward_pred = [] + for i in trange(len(data["tgt-test"])): + offset = i * n_best_bw + candidates = [] + for j in range(offset, offset + max_top_n_bw): + try: + candidates.append( + EnzymaticReaction( + detokenize_enzymatic_reaction_smiles( + f"{data['src-pred'][j]}>>{data['tgt-test'][i]}" + ), + isomericSmiles=isomeric_smiles, + ) + ) + except: + candidates.append(EnzymaticReaction("C>>C")) + + rxns_backward_pred.append(candidates) + + rxns_roundtrip_pred = [] + + if Path(base_path, "tgt-pred-rtrp.txt").exists(): + for i in trange(len(data["tgt-test"])): + offset = i * n_best_bw + candidates = [] + for j in range(offset, offset + max_top_n_rtr): + try: + candidates.append( + EnzymaticReaction( + detokenize_enzymatic_reaction_smiles( + f"{data['src-pred'][j]}>>{data['tgt-pred-rtr'][i * n_best_rtr * n_best_bw]}".replace( + "\\\\", "\\" + ) # for some reason this is escaped here. Windows problem? Check on *nix + ), + isomericSmiles=isomeric_smiles, + ) + ) + except: + candidates.append(EnzymaticReaction("C>>C")) + + rxns_roundtrip_pred.append(candidates) + + # + # Calculate accuracies + # + + results = [] + + print("Assessing forward accuracy...") + for top_n in top_n_fw: + acc_forward, correct, incorrect = get_accuracies( + rxns_ground_truth, rxns_forward_pred, 1, top_n + ) + + with open(Path(base_path, f"correct_fw_{top_n}.txt"), "w+") as f: + f.write("\n".join(correct)) + + with open(Path(base_path, f"incorrect_fw_{top_n}.txt"), "w+") as f: + f.write("\n".join([gt_pred[0] + "," + gt_pred[1] for gt_pred in incorrect])) + + for key, value in acc_forward.items(): + results.append( + { + "metric": "acc", + "type": "forward", + "top": top_n, + "ec": key, + "value": value, + } + ) + print("Done.\n") + + print("Assessing backward accuracy...") + for top_n in top_n_bw: + acc_backward, correct, incorrect = get_accuracies( + rxns_ground_truth, rxns_backward_pred, 1, top_n + ) + + with open(Path(base_path, f"correct_bw_{top_n}.txt"), "w+") as f: + f.write("\n".join(correct)) + + with open(Path(base_path, f"incorrect_bw_{top_n}.txt"), "w+") as f: + f.write("\n".join([gt_pred[0] + "," + gt_pred[1] for gt_pred in incorrect])) + + for key, value in acc_backward.items(): + results.append( + { + "metric": "acc", + "type": "backward", + "top": top_n, + "ec": key, + "value": value, + } + ) + print("Done.\n") + + if Path(base_path, "tgt-pred-rtrp.txt").exists(): + print("Assessing roundtrip accuracy...") + for top_n in top_n_rtr: + acc_roundtrip, correct, incorrect = get_accuracies( + rxns_ground_truth, rxns_roundtrip_pred, 1, top_n + ) + + with open(Path(base_path, f"correct_rtrp_{top_n}.txt"), "w+") as f: + f.write("\n".join(correct)) + + with open(Path(base_path, f"incorrect_rtrp_{top_n}.txt"), "w+") as f: + f.write( + "\n".join([gt_pred[0] + "," + gt_pred[1] for gt_pred in incorrect]) + ) + + for key, value in acc_roundtrip.items(): + results.append( + { + "metric": "acc", + "type": "roundtrip", + "top": top_n, + "ec": key, + "value": value, + } + ) + print("Done.\n") + + print("Assessing EC accuracy...") + for top_n in top_n_bw: + acc_ec_pred, correct, incorrect = get_ec_prediction_accuracy( + rxns_ground_truth, rxns_backward_pred, 3, 1, top_n + ) + + with open(Path(base_path, f"correct_ec_{top_n}.txt"), "w+") as f: + f.write("\n".join(correct)) + + with open(Path(base_path, f"incorrect_ec_{top_n}.txt"), "w+") as f: + f.write("\n".join([gt_pred[0] + "," + gt_pred[1] for gt_pred in incorrect])) + + for key, value in acc_ec_pred.items(): + results.append( + { + "metric": "acc", + "type": "ec", + "top": top_n, + "ec": key, + "value": value, + } + ) + print("Done.\n") + + df = pd.DataFrame(results) + + if name: + df.to_csv(Path(base_path, f"{name}.csv"), index=False) + + +if __name__ == "__main__": + main() diff --git a/bin/rbt-extract.py b/bin/rbt-extract.py new file mode 100644 index 0000000..5dbba90 --- /dev/null +++ b/bin/rbt-extract.py @@ -0,0 +1,32 @@ +#!/usr/bin/env python + +import click +from rxn_biocatalysis_tools import EnzymaticReaction + + +@click.command() +@click.argument("input_file", type=click.Path(exists=True)) +@click.argument("output_file", type=click.Path()) +@click.option("--level", default=3) +@click.option( + "--data", + type=click.Choice(["reactants", "products"], case_sensitive=False), + default="products", +) +def main(input_file: str, output_file: str, level: int, data: str): + with open(input_file, "r") as f_in: + with open(output_file, "w+") as f_out: + if data == "products": + for line in f_in: + rxn = EnzymaticReaction(line) + for smile in rxn.get_products_as_smiles(): + f_out.write(f"{smile},{rxn.get_ec(level)},{rxn.get_ec()}\n") + if data == "reactants": + for line in f_in: + rxn = EnzymaticReaction(line) + for smile in rxn.get_reactants_as_smiles(): + f_out.write(f"{smile},{rxn.get_ec(level)},{rxn.get_ec()}\n") + + +if __name__ == "__main__": + main() diff --git a/bin/rbt-preprocess.py b/bin/rbt-preprocess.py new file mode 100644 index 0000000..aee7f17 --- /dev/null +++ b/bin/rbt-preprocess.py @@ -0,0 +1,373 @@ +#!/usr/bin/env python +"""Preprocess reactions for learning.""" + +from typing import List, Tuple +from pathlib import Path +from collections import Counter + +import click +import pandas as pd +from tqdm import trange + +from rdkit.Chem import AllChem as rdk + +from rxn_biocatalysis_tools import ( + EnzymaticReaction, + tokenize_enzymatic_reaction_smiles, + disable_rdkit_logging, +) + + +def process_reaction( + rxn: EnzymaticReaction, min_atom_count: int = 4 +) -> EnzymaticReaction: + """Removing precursors from products, remove molecules that couldn't be parsed by RDKit + and remove single atoms from productsself. + + Args: + rxn: An enzymatic reaction + min_atom_count: Remove molecules with a heavy atom count smaller than this from the reaction + + Returns: + The processed enzymatic reaction + """ + rxn.remove_precursors_from_products() + rxn.remove_none() + rxn.products = [ + product + for product in rxn.products + if product.GetNumHeavyAtoms() >= min_atom_count + ] + return rxn + + +def remove_from_products( + rxn: EnzymaticReaction, smart_patterns: List[str], smiles: List[str] +) -> EnzymaticReaction: + """Remove the supplied cofactors from the products. + + Args: + rxn: An enzymatic reaction + cofactors: A list of SMILES of cofactors + + Returns: + The enzymatic reaction with the cofactors removed from the products + """ + + if len(rxn.products) == 1: + return rxn + + for smart_pattern in smart_patterns: + mol_pattern = rdk.MolFromSmarts(smart_pattern) + + rxn.products = [ + mol for mol in rxn.products if not mol.HasSubstructMatch(mol_pattern) + ] + + if len(rxn.products) == 1: + return rxn + + rxn.products = [mol for mol in rxn.products if rxn.mol_to_smiles(mol) not in smiles] + + return rxn + + +def print_sources(rxns: List[EnzymaticReaction], title: str) -> None: + """Print the sources and numbers of reactions per source as a table. + + Args: + rxns: A list of enzymatic reactions + title: The title of the table + """ + sources = [rxn.source for rxn in rxns] + + print(f"\n\n{title}:") + for key, value in dict(Counter(sources)).items(): + print(f"{key} -", str(value)) + + print("Total:", len(rxns)) + + +def write_splits(df: pd.DataFrame, ec_level: int, output_dir: Path) -> None: + """Writing the training, validation, and testing src and tgt splits for a given EC level into a given output directory. + + Args: + df: A pandas DataFrame containing the reaction strings as well as a field "ec_3" to grup the reactions by. + ec_level: The EC level to be exported (0 to 4) + output_dir: The path to the directory the outputs will be written to. + """ + df_internal = df.copy() + splits = {} + splits["train"] = pd.DataFrame(columns=df_internal.columns) + splits["valid"] = pd.DataFrame(columns=df_internal.columns) + splits["test"] = pd.DataFrame(columns=df_internal.columns) + + df_internal[["rxn_str"]].to_csv( + Path(output_dir, "combined.txt"), header=False, index=False + ) + + # Get the training set from reactions with unique products¨ + prod_val_cnts = df_internal.products.value_counts() + df_unique_prods = df_internal[ + df_internal.products.isin(prod_val_cnts.index[prod_val_cnts.eq(1)]) + ] + df_internal.drop(df_unique_prods.index, inplace=True) + + # Always group by x.x.x.- for splits to have a good coverage and + # not miss sub-sub-classes + for ec in df_internal.ec_1.unique(): + df_subset = df_internal[df_internal.ec_1 == ec] + df_unique_prods_subset = df_unique_prods[df_unique_prods.ec_1 == ec] + + # Get 5% (of total) from rxns with unique products for test set + n_total = len(df_subset) + len(df_unique_prods_subset) + n_samples = round(n_total * 0.05) + df_test = df_unique_prods_subset.sample( + n=min(n_samples, len(df_unique_prods_subset)), random_state=42 + ) + df_unique_prods_subset.drop(df_test.index, inplace=True) + + # Join again to get training and validation sets + df_subset = df_subset.append(df_unique_prods_subset) + + df_valid = df_subset.sample(n=n_samples, random_state=42) + df_subset.drop(df_valid.index, inplace=True) + + splits["train"] = splits["train"].append(df_subset, ignore_index=True) + splits["valid"] = splits["valid"].append(df_valid, ignore_index=True) + splits["test"] = splits["test"].append(df_test, ignore_index=True) + + for key, value in splits.items(): + value["reactants"].to_csv( + Path(output_dir, f"src-{key}.txt"), header=False, index=False + ) + value["products"].to_csv( + Path(output_dir, f"tgt-{key}.txt"), header=False, index=False + ) + + +@click.command() +@click.argument("input_files", type=click.Path(exists=True), nargs=-1) +@click.argument("output_path", type=click.Path(exists=True), nargs=1) +@click.option( + "--remove-patterns", + "remove_patterns_path", + type=click.Path(exists=True), + help="A file containing SMARTS patterns (one per line); molecules which match a pattern will be removed from the products", +) +@click.option( + "--remove-molecules", + "remove_molecules_path", + type=click.Path(exists=True), + help="A file containing molecules encoded as SMILES (one per line) to be removed from the products", +) +@click.option( + "--ec-level", + "ec_levels", + multiple=True, + type=int, + default=[3], + show_default=True, + help="The EC level(s) to produce files for. This option can be repeated for multiple levels (--ec-level 1 --ec-level 2 ...)", +) +@click.option( + "--max-products", + "max_products", + type=int, + default=1, + show_default=True, + help="The maximum number of product molecules allowed in a reaction", +) +@click.option( + "--min-atom-count", + "min_atom_count", + type=int, + default=4, + show_default=True, + help="The minimum atom count of a molecule (molecules with less atoms are removed from the reactions)", +) +@click.option( + "--bi-directional", + "bi_directional", + is_flag=True, + help="Consider all reactions to be bi-directional", +) +@click.option( + "--split-products", + "split_products", + is_flag=True, + help="Wheter to split reactions with multiple products into multiple reactions with one product", +) +def main( + input_files: str, + output_path: str, + remove_patterns_path: str, + remove_molecules_path: str, + ec_levels: Tuple[int, ...], + max_products: int, + min_atom_count: int, + bi_directional: bool, + split_products: bool, +): + disable_rdkit_logging() + remove_patterns = [] + remove_molecules = [] + + if remove_patterns_path: + for line in open(remove_patterns_path): + if not line.startswith("//") and line.strip(): + remove_patterns.append(line.split("//")[0].strip()) + + if remove_molecules_path: + for line in open(remove_molecules_path): + if not line.startswith("//") and line.strip(): + smiles = line.split("//")[0].strip() + mol = rdk.MolFromSmiles(smiles) + if mol: + remove_molecules.append(rdk.MolToSmiles(mol)) + + enzymatic_reactions = [] + + for input_file in input_files: + source = Path(input_file).stem + line_count = sum([1 for line in open(input_file, "r")]) + + print(f"Parsing {source}...") + with open(input_file, "r") as f: + for line in f: + rxn = EnzymaticReaction(line.strip(), canonical=True, source=source) + enzymatic_reactions.append(rxn) + if bi_directional: + enzymatic_reactions.append(rxn.reverse()) + print("Done.\n") + + print_sources(enzymatic_reactions, "Parsed Reactions") + + print(f"Processing reactions...") + for i, rxn in enumerate(enzymatic_reactions): + enzymatic_reactions[i] = process_reaction(rxn, min_atom_count) + print("Done.\n") + + print("Removing patterns and molecules...") + for i, rxn in enumerate(enzymatic_reactions): + enzymatic_reactions[i] = remove_from_products( + rxn, remove_patterns, remove_molecules + ) + print("Done.\n") + + if split_products: + print( + "Splitting multi-product reactions into multiple one-product reactions..." + ) + split_enzymatic_reactions = [] + for rxn in enzymatic_reactions: + if len(rxn.products) == 1: + split_enzymatic_reactions.append(rxn) + else: + for product in rxn.get_products_as_smiles(): + split_enzymatic_reactions.append( + EnzymaticReaction.from_smarts_and_ec( + ".".join(rxn.get_reactants_as_smiles()) + ">>" + product, + rxn.get_ec(), + source=rxn.source, + ) + ) + enzymatic_reactions = split_enzymatic_reactions + print("Done.\n") + + print( + f"Removing reactions with less than 2 reactans or more than {max_products} product(s)..." + ) + enzymatic_reactions = [ + rxn + for rxn in enzymatic_reactions + if len(rxn.reactants) > 0 + and len(rxn.products) <= max_products + and len(rxn.products) > 0 + ] + print("Done.\n") + + print("Ordering molecules on both sides of the reactions...") + for rxn in enzymatic_reactions: + rxn.sort() + print("Done.") + + print_sources(enzymatic_reactions, "Reactions after Filtering") + + df = pd.DataFrame({"rxn": enzymatic_reactions}) + + print("Processing reactions for export...") + + cols = {} + + cols["rxn_str"] = [] + cols["ec"] = [] + cols["source"] = [] + + for ec_level in range(1, 5): + cols[f"ec_{ec_level}"] = [] + + for ec_level in ec_levels: + cols[f"rxn_str_ec{ec_level}"] = [] + cols[f"rxn_str_ec{ec_level}_tok"] = [] + + for rxn in df.rxn: + cols["rxn_str"].append(str(rxn)) + cols["ec"].append(rxn.get_ec()) + cols["source"].append(rxn.source) + + for ec_level in range(1, 5): + cols[f"ec_{ec_level}"].append(rxn.get_ec(ec_level)) + + for ec_level in ec_levels: + rxn_str_level = rxn.to_string(ec_level) + cols[f"rxn_str_ec{ec_level}"].append(rxn_str_level) + + cols[f"rxn_str_ec{ec_level}_tok"].append( + tokenize_enzymatic_reaction_smiles(rxn_str_level, keep_pipe=True) + ) + + for key, value in cols.items(): + df[key] = value + + df = df[(df.ec != "") & (df.ec != " ")] + df = df.drop_duplicates(subset=[f"rxn_str"], keep="first") + + print("Done.\n") + + print_sources(df.rxn, "Reactions after Deduplication") + + df[["rxn_str", "ec", "source"]].to_csv( + Path(output_path, "combined_rxn_ec_sources.txt"), header=False, index=False + ) + + tasks = [f"exporting EC level {ec_level}" for ec_level in ec_levels] + + print("Exporting src and tgt files...") + for ec_level in ec_levels: + task = tasks.pop(0) + + df_tmp = df.copy() + df_tmp = df_tmp.drop_duplicates(subset=[f"rxn_str_ec{ec_level}"], keep="first") + + # If someone finds a way on how to combne a split and assignment to two + # columns with .loc, please change it. Otherwise surpress the warning + # to get clean console output. + pd.options.mode.chained_assignment = None + df_tmp[["reactants", "products"]] = df_tmp[ + f"rxn_str_ec{ec_level}_tok" + ].str.split(">>", expand=True) + + df_tmp.reactants = df_tmp.reactants.str.strip() + df_tmp.products = df_tmp.products.str.strip() + + parent_dir = Path(output_path, f"experiments/{ec_level}") + parent_dir.mkdir(parents=True, exist_ok=True) + + write_splits(df_tmp, ec_level, parent_dir) + + print(f"{task} complete ({len(df_tmp)} unique reactions).") + + +if __name__ == "__main__": + main() diff --git a/bin/rbt-randomize-ec.py b/bin/rbt-randomize-ec.py new file mode 100644 index 0000000..318afcb --- /dev/null +++ b/bin/rbt-randomize-ec.py @@ -0,0 +1,52 @@ +#!/usr/bin/env python + +from random import shuffle, choice +import click +from rxn_biocatalysis_tools import EnzymaticReaction, tokenize_smiles + + +@click.command() +@click.argument("input_file", type=click.Path(exists=True)) +@click.argument("output_file", type=click.Path()) +@click.option("--pipe", is_flag=True) +@click.option("--within-class", is_flag=True) +@click.option("--shuffle-only", is_flag=True) +def main(input_file: str, output_file: str, pipe: bool, within_class, shuffle_only): + pipe_char = "" + if pipe: + pipe_char = " |" + + smiles = [] + ecs = [] + + with open(input_file, "r") as f: + for line in f: + smiles_part = line.strip().replace(" ", "") + ec_part = "" + + ec_index = smiles_part.find("[v") + if ec_index > -1: + ec_part = f" {smiles_part[ec_index:].strip()}".replace("][", "] [") + smiles_part = smiles_part[:ec_index].strip() + smiles.append(smiles_part) + ecs.append(ec_part) + + ecs_shuffled = ecs.copy() + shuffle(ecs_shuffled) + + if shuffle_only: + with open(output_file, "w+") as f: + for smi, ec in zip(smiles, ecs_shuffled): + f.write(f"{tokenize_smiles(smi)}{pipe_char}{ec}\n") + else: + with open(output_file, "w+") as f: + for smi, ec in zip(smiles, ecs): + ecs_tmp = [item for item in ecs if item is not ec] + if within_class: + ecs_tmp = [item for item in ecs if item[3] == ec[3]] + + f.write(f"{tokenize_smiles(smi)}{pipe_char}{choice(ecs_tmp)}\n") + + +if __name__ == "__main__": + main() diff --git a/conda.yml b/conda.yml new file mode 100644 index 0000000..d89d257 --- /dev/null +++ b/conda.yml @@ -0,0 +1,11 @@ +name: rxn-biocatalysis-tools +channels: + - https://conda.anaconda.org/rdkit +dependencies: + - rdkit=2018.03.4 + - python>=3.6,<3.8 + - pip>=19.1 + - Cython + - pip: + - -r requirements.txt + - -e . diff --git a/data/ecreact-1.0.csv b/data/ecreact-1.0.csv new file mode 100644 index 0000000..f51ae2e --- /dev/null +++ b/data/ecreact-1.0.csv @@ -0,0 +1,62223 @@ +rxn_smiles,ec,source +NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1.NCCC=O.O|1.2.1.8>>NCCC(=O)O,1.2.1.8,brenda_reaction_smiles 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+CCCCCC/C=C\CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(O)[C@H]1O.CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCC|2.7.8.41>>CCCC/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC/C=C\CCCCCC,2.7.8.41,pathbank_reaction_smiles +CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O.[H+]|4.1.1.65>>CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OCCN,4.1.1.65,pathbank_reaction_smiles diff --git a/data/molecules.txt b/data/molecules.txt new file mode 100644 index 0000000..2af204d --- /dev/null +++ b/data/molecules.txt @@ -0,0 +1,12 @@ +// +// Common byproducts to be removed form the enzymatic reactions +// +O=P([O-])([O-])[O-] // Phosphate trianion +O=P([O-])([O-])O // Hydrogen phosphate dianion +C[N+](C)(C)CCO // (2-hydroxyethyl)trimethylammonium +NCCO // Ethanolamine +O=P([O-])([O-])OP(=O)([O-])[O-] // Diphosphate +O=P([O-])([O-])OP(=O)([O-])O // Hydrogen diphosphate trianion +O=C([O-])CCC(=O)C(=O)[O-] // 2-Oxoglutarate dianion +CC(=O)[O-] // Acetate ion +CC(=O)C(=O)[O-] // Pyruvate \ No newline at end of file diff --git a/data/patterns.txt b/data/patterns.txt new file mode 100644 index 0000000..4aaefe5 --- /dev/null +++ b/data/patterns.txt @@ -0,0 +1,11 @@ +// +// Patterns of common coenzymes to be removed from the enzymatic reactions +// +O=C(NCC*)CCNC(=O)C(O)C(C)(C)COP(=O)(*)OP(=O)(*)OC*3O*(n2cnc1c(ncnc12)N)*(O)*3OP(=O)(*)* // CoA +**1*(*)*(COP(*)(=O)OP(*)(=O)OC*2O*(*)*(*)*2*)O*1* // NAD +**1*(*)*(O*1COP(*)(=O)O)[R] // ATP, ADP, GTP, ... +*P(*)(=O)O*1*(*)*(*)O[*]1COP(*)(*)=O // Adenosine-3'-5'-diphosphate and similar molecules +**1*(*)*(O*1CS*)[R] // S-Adenosyl methionine et al. +**1**2**3*(**(=O)**3=O)*(*)*2**1* // Flavin compounds +*~1~*~*~2~*~*~1~*~*~1~*~*~*(~*~*~3~*~*~*(~*~*~4~*~*~*(~*~2)~*~4)~*~3)~*~1 // Hemes +S1[Fe]S[Fe]1 // Iron-sulfur 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0000000..26e4499 --- /dev/null +++ b/requirements_conda.txt @@ -0,0 +1 @@ +-c rdkit rdkit=2018.03.4 \ No newline at end of file diff --git a/rxn_biocatalysis_tools/__init__.py b/rxn_biocatalysis_tools/__init__.py new file mode 100644 index 0000000..434ada4 --- /dev/null +++ b/rxn_biocatalysis_tools/__init__.py @@ -0,0 +1,11 @@ +"""Module initialization.""" +from .enzymatic_reaction import EnzymaticReaction +from .tokenizer import ( + tokenize_enzymatic_reaction_smiles, + detokenize_enzymatic_reaction_smiles, + tokenize_smiles, +) +from .utils import disable_rdkit_logging + +__name__ = "green-cat-rxn" +__version__ = "0.0.1" diff --git a/rxn_biocatalysis_tools/chemical_reaction.py b/rxn_biocatalysis_tools/chemical_reaction.py new file mode 100644 index 0000000..9cb2e84 --- /dev/null +++ b/rxn_biocatalysis_tools/chemical_reaction.py @@ -0,0 +1,442 @@ +""" Contains the class Reaction representing unidirectional reactions. """ +from enum import Enum +from typing import ( + Tuple, + List, + Any, + overload, + Iterable, + Optional, + Callable, + Set, + TypeVar, + cast, +) +from rdkit.Chem import AllChem as rdk +from rdkit.Chem.rdchem import Mol + +T = TypeVar("T") +V = TypeVar("V") + + +class ChemicalReactionPart(Enum): + """An enum used to specify the three different parts of a chemical Reaction.""" + + reactants = 1 + agents = 2 + products = 3 + + +class ChemicalReaction: + def __init__( + self, + reaction_smarts: str, + remove_duplicates: bool = False, + sanitize: bool = True, + **kwargs: Any + ): + """Creates a new instance of type Reaction based on a reaction SMARTs. + + Args: + reaction_smarts: A reaction smarts + remove_duplicates: Whether to remove duplicates from within reactants, agents and products. Defaults to False. + sanitize: Whether to pass the sanitize keyword argument to rdkit's MolFromSmiles. + kwargs: Keyword arguments supplied to rdkit's MolToSmiles. Defaults: canonical=True + """ + kwargs.setdefault("canonical", True) + + self.__reaction_smarts = reaction_smarts + self.__remove_duplicates = remove_duplicates + self.__smiles_to_mol_kwargs = kwargs + self.reactants, self.agents, self.products = self.__reaction_to_mols( + self.__reaction_smarts, sanitize + ) + + # + # Overwrites / Virtuals + # + + def __len__(self) -> int: + """Returns the number of molecules participating in this reaction (reactants, agents, and products). + + Returns: + The number of molecules participating in this reaction. + """ + return len(self.reactants) + len(self.agents) + len(self.products) + + def __str__(self) -> str: + """Returns the reaction SMARTS of this instance (reactants>agents>products). + + Returns: + The reaction SMARTS representing this instance. + """ + return ( + ".".join( + [ + rdk.MolToSmiles(m, **self.__smiles_to_mol_kwargs) + for m in self.reactants + if m + ] + ) + + ">" + + ".".join( + [ + rdk.MolToSmiles(m, **self.__smiles_to_mol_kwargs) + for m in self.agents + if m + ] + ) + + ">" + + ".".join( + [ + rdk.MolToSmiles(m, **self.__smiles_to_mol_kwargs) + for m in self.products + if m + ] + ) + ) + + def __eq__(self, other) -> bool: + """Compares the count, order, and SMILES string of each molecule in this reaction. + + Args: + other: A reaction to be compared with this instance. + + Returns: + Whether this instance is equal to another. + """ + if len(self) != len(other): + return False + + if len(self.reactants) != len(other.reactants): + return False + + if len(self.agents) != len(other.agents): + return False + + if len(self.products) != len(other.products): + return False + + # We care what the output of MolToSmiles is, so check for equality + # on this. Inefficient, but allows us to mutate the molecule at + # any time + molecules_self = (self.reactants, self.agents, self.products) + molecules_other = (other.reactants, other.agents, other.products) + for group_self, group_other in zip(molecules_self, molecules_other): + for a, b in zip(group_self, group_other): + if not self.__mols_equal(a, b): + return False + + return True + + # + # Private Methods + # + + def __reaction_to_mols( + self, reaction_smarts: str, sanitize: bool + ) -> Tuple[List[Mol], List[Mol], List[Mol]]: + """Creates a tuple of lists of reactants, agents, and products as rdkit Mol instances from a reaction SMARTS. + + Args: + reaction_smarts: A reaction SMARTS. + sanitize: Whether to pass the sanitize keyword argument to rdkit's MolFromSmiles. + + Raises: + ValueError: This error is raised if a non-valid reaction SMARTS is provided. + + Returns: + A tuple of lists of reactants, agents, and products representing the reaction. + """ + if reaction_smarts.count(">") != 2: + raise ValueError('A valid SMARTS reaction must contain two ">".') + + raw_reactants, raw_agents, raw_products = tuple( + [p.split(".") for p in reaction_smarts.split(">")] + ) + + if self.__remove_duplicates: + raw_reactants = ChemicalReaction.remove_duplicates(raw_reactants) + raw_agents = ChemicalReaction.remove_duplicates(raw_agents) + raw_products = ChemicalReaction.remove_duplicates(raw_products) + + return ( + [ + rdk.MolFromSmiles(reactant, sanitize=sanitize) + for reactant in raw_reactants + if reactant != "" + ], + [ + rdk.MolFromSmiles(agent, sanitize=sanitize) + for agent in raw_agents + if agent != "" + ], + [ + rdk.MolFromSmiles(product, sanitize=sanitize) + for product in raw_products + if product != "" + ], + ) + + def __mol_to_smiles(self, mol: Mol) -> str: + """Encodes a molecule as a SMILES string by applying the rdkit MolToSmiles arguments supplied to this instantce. + + Args: + mol: An rdkit Mol instance. + + Returns: + The SMILES encoding of the input Mol. + """ + return rdk.MolToSmiles(mol, **self.__smiles_to_mol_kwargs) + + def __mols_equal(self, first_mol: Mol, second_mol: Mol) -> bool: + return self.__mol_to_smiles(first_mol) == self.__mol_to_smiles(second_mol) + + # + # Pubilc Methods + # + + def get_reactants_as_smiles(self) -> List[str]: + """Returns the reactants of this reactions as a list of SMILES. + + Returns: + A list of SMILES of the reactants. + """ + return [ + rdk.MolToSmiles(reactant, **self.__smiles_to_mol_kwargs) + for reactant in self.reactants + if reactant + ] + + def get_agents_as_smiles(self) -> List[str]: + """Returns the agents of this reactions as a list of SMILES. + + Returns: + A list of SMILES of the agents. + """ + return [ + rdk.MolToSmiles(agent, **self.__smiles_to_mol_kwargs) + for agent in self.agents + if agent + ] + + def get_products_as_smiles(self) -> List[str]: + """Returns the products of this reactions as a list of SMILES. + + Returns: + A list of SMILES of the products. + """ + return [ + rdk.MolToSmiles(product, **self.__smiles_to_mol_kwargs) + for product in self.products + if product + ] + + def find(self, pattern: str) -> Tuple[List[int], List[int], List[int]]: + """Find the occurences of a SMARTS pattern within the reaction and returns a tuple + of lists of indices in the reactants, agents, and products. + + Args: + pattern: A SMARTS pattern. + + Returns: + A tuple of lists of indices from the lists of reactants, agents, and products. + """ + p = rdk.MolFromSmarts(pattern) + + # Avoid three method calls and do it directly + return ( + [ + i + for i, m in enumerate(self.reactants) + if m and len(list(m.GetSubstructMatch(p))) > 0 + ], + [ + i + for i, m in enumerate(self.agents) + if m and len(list(m.GetSubstructMatch(p))) > 0 + ], + [ + i + for i, m in enumerate(self.products) + if m and len(list(m.GetSubstructMatch(p))) > 0 + ], + ) + + def find_in(self, pattern: str, reaction_part: ChemicalReactionPart) -> List[int]: + """Finds a SMARTS pattern in a part (reactants, agents, products) of the reaction. + + Args: + pattern: A SMARTS pattern. + reaction_part (ChemicalReactionPart): The reaction part to search. + + Returns: + A list of indices from the list of molecules representing the chosen reaction part. + """ + p = rdk.MolFromSmarts(pattern) + + if reaction_part == ChemicalReactionPart.reactants: + return [ + i + for i, m in enumerate(self.reactants) + if m and len(list(m.GetSubstructMatch(p))) > 0 + ] + + if reaction_part == ChemicalReactionPart.agents: + return [ + i + for i, m in enumerate(self.agents) + if m and len(list(m.GetSubstructMatch(p))) > 0 + ] + + if reaction_part == ChemicalReactionPart.products: + return [ + i + for i, m in enumerate(self.products) + if m and len(list(m.GetSubstructMatch(p))) > 0 + ] + + return [] + + @overload + def remove(self, indices: Tuple[List[int]]) -> None: + ... + + @overload + def remove(self, indices: Tuple[List[int], List[int]]) -> None: + ... + + @overload + def remove(self, indices: Tuple[List[int], List[int], List[int]]) -> None: + ... + + def remove(self, indices): + """Remove reactants, agents and products based on their index within the respective lists. + + Args: + indices: The indices of the molecules to be removed from the reaction. + """ + if len(indices) > 0: + for idx in sorted(indices[0], reverse=True): + del self.reactants[idx] + + if len(indices) > 1: + for idx in sorted(indices[1], reverse=True): + del self.agents[idx] + + if len(indices) > 2: + for idx in sorted(indices[2], reverse=True): + del self.products[idx] + + @overload + def filter(self, indices: Tuple[List[int]]) -> None: + ... + + @overload + def filter(self, indices: Tuple[List[int], List[int]]) -> None: + ... + + @overload + def filter(self, indices: Tuple[List[int], List[int], List[int]]) -> None: + ... + + def filter(self, indices): + """Filter for reactants, agents and products based on their index within the respective lists. This is the complement to remove. + + Args: + indices: The indices of the molecules to not be removed from the reaction. + """ + if len(indices) > 0 and len(indices[0]) > 0: + for idx in range(len(self.reactants) - 1, -1, -1): + if idx not in indices[0]: + del self.reactants[idx] + + if len(indices) > 1 and len(indices[1]) > 0: + for idx in range(len(self.agents) - 1, -1, -1): + if idx not in indices[1]: + del self.agents[idx] + + if len(indices) > 2 and len(indices[2]) > 0: + for idx in range(len(self.products) - 1, -1, -1): + if idx not in indices[2]: + del self.products[idx] + + def sort(self, sort_reactants=True, sort_agents=True, sort_products=True) -> None: + """Order the molecules participating in this reaction based on their SMILES strings. + The rdkit MolToSmiles argument supplied to this instance will be applied. + + Args: + sort_reactants: Whether to sort the reactants. Defaults to True. + sort_agents: Whether to sort the agents. Defaults to True. + sort_products: Whether to sort the products. Defaults to True. + """ + # Mol to SMILES here is rather inefficient, but this allows for + # changes to the Mol objects at any time in the lifecycle of the instance + if sort_reactants: + self.reactants = sorted( + self.reactants, + key=lambda m: rdk.MolToSmiles(m, **self.__smiles_to_mol_kwargs), + ) + + if sort_agents: + self.agents = sorted( + self.agents, + key=lambda m: rdk.MolToSmiles(m, **self.__smiles_to_mol_kwargs), + ) + + if sort_products: + self.products = sorted( + self.products, + key=lambda m: rdk.MolToSmiles(m, **self.__smiles_to_mol_kwargs), + ) + + def remove_precursors_from_products(self) -> None: + """Removes prodcuts that are also found in reactants or agents.""" + + reactants_smiles = self.get_reactants_as_smiles() + agents_smiles = self.get_agents_as_smiles() + products_smiles = self.get_products_as_smiles() + + for i, product in reversed(list(enumerate(products_smiles))): + if product in reactants_smiles or product in agents_smiles: + del self.products[i] + + def has_none(self) -> bool: + """Checks whether the reactants, agents, or products contain None (usually due to failed rdkit MolFromSmiles). + + Returns: + Whether the reactants, agents, or products contain None. + """ + + return None in self.reactants or None in self.agents or None in self.products + + def remove_none(self) -> None: + """Removes all None values from the reactants, agents, and products.""" + self.reactants = [m for m in self.reactants if m is not None] + self.agents = [m for m in self.agents if m is not None] + self.products = [m for m in self.products if m is not None] + + # + # Static Methods + # + @staticmethod + def remove_duplicates( + seq: Iterable[T], key: Optional[Callable[[T], V]] = None + ) -> List[T]: + """Remove duplicates and preserve order. + Adapted from https://stackoverflow.com/a/480227 + Args: + seq: sequence to remove duplicates from. + key: what to base duplicates on, must be hashable. + Defaults to the elements of seq. + """ + if key is None: + + def key(x: T) -> V: + return x # type: ignore + + key = cast(Callable[[T], V], key) # necessary for mypy + + seen: Set[V] = set() + seen_add = seen.add + return [x for x in seq if not (key(x) in seen or seen_add(key(x)))] diff --git a/rxn_biocatalysis_tools/enzymatic_reaction.py b/rxn_biocatalysis_tools/enzymatic_reaction.py new file mode 100644 index 0000000..9698f28 --- /dev/null +++ b/rxn_biocatalysis_tools/enzymatic_reaction.py @@ -0,0 +1,180 @@ +"""Enzymatic reaction representation.""" +import re +from typing import List, Any +from .chemical_reaction import ChemicalReaction +from rdkit.Chem import AllChem as rdk +from rdkit.Chem.rdchem import Mol + +UNKNOWN_CHEMICAL_REGEX = re.compile(r"^(<.*>)$|^(<)|(>)$") + + +class EnzymaticReaction(ChemicalReaction): + """Representation of an enzymatic reaction. + + Reactions containing enzyme are represented as reaction SMILES using a '|' + to separate precursors from the EC number. + """ + + def __init__( + self, + enzymatic_reaction_smiles: str, + remove_duplicates: bool = True, + sanitize: bool = True, + source: str = "unknown", + **kwargs: Any, + ): + """Constructor for EnzymaticReaction. + + Args: + enzymatic_reaction_smiles: an enzymatic reaction SMILES. + remove_duplicates: duplicate removal. Defaults to True. + sanitize: whether sanitization is enabled. Defaults to True. + source: source for the enzymatic reaction. Defaults to "unknown". + """ + vals = re.split(r">|\|", enzymatic_reaction_smiles) + if len(vals) < 2: + vals.append("") + + self.ec: List[str] = [level.strip() for level in vals[1].split(".")] + self.source = source + + # hack + self.kwargs = kwargs + + super().__init__( + enzymatic_reaction_smiles.replace(f"|{vals[1]}", ""), + remove_duplicates, + sanitize, + **kwargs, + ) + + def __str__(self) -> str: + """Returns the extended reaction SMARTS of this instance (reactants|ec>agents>products). + + Returns: + the extended reaction SMARTS representing this instance. + """ + s = ( + ".".join( + sorted([rdk.MolToSmiles(m, **self.kwargs) for m in self.reactants if m]) + ) + + ">" + + ".".join( + sorted([rdk.MolToSmiles(m, **self.kwargs) for m in self.agents if m]) + ) + + ">" + + ".".join( + sorted([rdk.MolToSmiles(m, **self.kwargs) for m in self.products if m]) + ) + ) + s_parts = s.split(">") + + if len(self.ec) > 0 and self.ec[0] != "": + s_parts[0] += f'|{".".join(self.ec)}' + return ">".join(s_parts).replace(" ", "") + + def __eq__(self, other: object) -> bool: + """Compares the count, order, and SMILES string of each molecule in this reaction as well as the EC. + + Args: + other: another EnzymaticReaction instance to be compared with this instance. + + Returns: + whether this instance is equal to another. + """ + if not isinstance(other, EnzymaticReaction): + raise NotImplementedError( + "EnzymaticReaction can be tested for equality with EnzymaticReaction objects" + ) + return super().__eq__(other) and self.ec == other.ec + + def __hash__(self) -> int: + """Get hash for the enzymatic reaction. + + Returns: + enzymatic reaction hash. + """ + return hash(str(self)) + + def mol_to_smiles(self, mol: Mol) -> str: + """Applies the kwargs supplied to the reaction to MolToSmiles for a given molecule. + + Args: + mol: an RDKit molecule instance. + + Returns: + the string representing the molecule. + """ + return rdk.MolToSmiles(mol, **self.kwargs) + + def to_string(self, ec_depth: int = 4) -> str: + """Get the string representing this reaction with a certain number of EC levels. + + Args: + ec_depth: the number of EC classes to include (top-down). Defaults to 4. + + Returns: + the string representing this reaction with the chosen levels of EC. + """ + cpy = EnzymaticReaction(str(self)) + cpy.ec = cpy.ec[:ec_depth] + return str(cpy).strip() + + def get_ec(self, ec_depth: int = 4) -> str: + """Get the string representing the EC of this reaction. + + Args: + ec_depth: the number of EC classes to include (top-down). Defaults to 4. + + Returns: + the EC of the reaction as a string. + """ + return ".".join(self.ec[:ec_depth]).strip() + + def reverse(self) -> "EnzymaticReaction": + """Reverses the reaction (switching reactants and products). + + Returns: + the reversed enzymatic reactions. + """ + return EnzymaticReaction.from_smarts_and_ec( + f"{'.'.join(self.get_products_as_smiles())}>>{'.'.join(self.get_reactants_as_smiles())}", + self.get_ec(), + self.source, + ) + + @staticmethod + def from_smarts_and_ec( + reaction_smiles: str, ec: str, source: str = "unknown" + ) -> "EnzymaticReaction": + """Creates an EnzymaticReaction instance from a reaction SMILES and an EC number. + + Args: + reaction_smiles: a reaction SMILES. + ec: EC number string representation. + source: source for the enzymatic reaction. Defaults to "unknown". + + Returns: + an EnzymaticReaction instance. + """ + split = reaction_smiles.split(">>") + return EnzymaticReaction(split[0] + "|" + ec + ">>" + split[1], source=source) + + @staticmethod + def is_valid(enzymatic_reaction_smiles: str) -> bool: + """Checks whether an enzymatic reaction SMILES (e.g. O.CO|1.2.3.4>>C(=O)O) is valid. + + Args: + enzymatic_reaction_smiles: an enzymatic reaction SMILES. + + Returns: + a bool indicating whether the supplied enzymatic reaction SMILES is valid. + """ + if ( + "|" not in enzymatic_reaction_smiles + or enzymatic_reaction_smiles.count(">") != 2 + or "|>>" in enzymatic_reaction_smiles + ): + return False + + return True diff --git a/rxn_biocatalysis_tools/py.typed b/rxn_biocatalysis_tools/py.typed new file mode 100644 index 0000000..e69de29 diff --git a/rxn_biocatalysis_tools/tokenizer.py b/rxn_biocatalysis_tools/tokenizer.py new file mode 100644 index 0000000..d269d67 --- /dev/null +++ b/rxn_biocatalysis_tools/tokenizer.py @@ -0,0 +1,92 @@ +"""Tokenizer for enzymatic reactions.""" +import re + +SMILES_TOKENIZER_PATTERN = r"(\%\([0-9]{3}\)|\[[^\]]+]|Br?|Cl?|N|O|S|P|F|I|b|c|n|o|s|p|\||\(|\)|\.|=|#|-|\+|\\|\/|:|~|@|\?|>>?|\*|\$|\%[0-9]{2}|[0-9])" +SMILES_REGEX = re.compile(SMILES_TOKENIZER_PATTERN) + + +def tokenize_enzymatic_reaction_smiles(rxn: str, keep_pipe=False) -> str: + """Tokenize an enzymatic reaction SMILES in the form precursors|EC>>products. + + Args: + rxn: an enzymatic reaction SMILES. + keep_pipe: whether or not to keep the pipe separating the precursors from the EC as a token. + Defaults to False. + + Returns: + the tokenized enzymatic reaction SMILES. + """ + parts = re.split(r">|\|", rxn) + ec = parts[1].split(".") + + rxn = rxn.replace(f"|{parts[1]}", "") + tokens = [token for token in SMILES_REGEX.findall(rxn)] + arrow_index = tokens.index(">>") + + levels = ["v", "u", "t", "q"] + + if ec[0] != "": + ec_tokens = [f"[{levels[i]}{e}]" for i, e in enumerate(ec)] + if keep_pipe: + ec_tokens.insert(0, "|") + tokens[arrow_index:arrow_index] = ec_tokens + + return " ".join(tokens) + + +def detokenize_enzymatic_reaction_smiles(rxn: str) -> str: + """Detokenize an enzymatic reaction SMILES in the form precursors|EC>>products. + + Args: + rxn: a tokenized enzymatic reaction SMILES. + + Returns: + the detokenized enzymatic reaction SMILES. + """ + rxn = rxn.replace(" ", "") + + if "[v" in rxn and "|" not in rxn: + pipe_index = rxn.index("[v") + if pipe_index > -1: + rxn = rxn[:pipe_index] + "|" + rxn[pipe_index:] + + if "[v" not in rxn and "|" in rxn: + rxn = rxn.replace("|", "") + + if "|" not in rxn: + return rxn + + precursor_split = rxn.split("|") + + if len(precursor_split) < 2: + return "" + + reaction_split = precursor_split[1].split(">>") + + if len(reaction_split) < 2: + return "" + + ec = ( + reaction_split[0] + .replace("][", ".") + .replace("[v", "") + .replace("u", "") + .replace("t", "") + .replace("q", "") + .replace("]", "") + ) + + return precursor_split[0] + "|" + ec + ">>" + reaction_split[1] + + +def tokenize_smiles(smiles: str) -> str: + """ + Tokenize a SMILES molecule or reaction, and join the tokens with spaces. + Args: + smiles: SMILES string to tokenize, for instance 'CC(CO)=N>>CC(C=O)N'. + Returns: + SMILES string after tokenization, for instance 'C C ( C O ) = N >> C C ( C = O ) N'. + """ + + tokens = [token for token in SMILES_REGEX.findall(smiles)] + return " ".join(tokens) diff --git a/rxn_biocatalysis_tools/utils.py b/rxn_biocatalysis_tools/utils.py new file mode 100644 index 0000000..280bb17 --- /dev/null +++ b/rxn_biocatalysis_tools/utils.py @@ -0,0 +1,11 @@ +"""Generic utilities.""" + + +def disable_rdkit_logging() -> None: + """Disables RDKit whiny logging.""" + import rdkit.rdBase as rkrb + import rdkit.RDLogger as rkl + + logger = rkl.logger() + logger.setLevel(rkl.ERROR) + rkrb.DisableLog("rdApp.error") diff --git a/setup.cfg b/setup.cfg new file mode 100644 index 0000000..b20a06b --- /dev/null +++ b/setup.cfg @@ -0,0 +1,49 @@ +[metadata] +name = rxn-biocatalysis-tools +version = attr: rxn_biocatalysis_tools.__version__ +description = Tools for pre-processing and evaluating data associated with biocatalysis models. +author = Daniel Probst, Matteo Manica, Yves Gaetan Nana @ IBM +author_email = dpr@zurich.ibm.com, tte@zurich.ibm.com, yna@zurich.ibm.vom +long_description = file: README.md +license_files = LICENSE +classifiers = + Intended Audience :: Developers + Intended Audience :: Science/Research + Programming Language :: Python :: 3.6 + Programming Language :: Python :: 3.7 + Programming Language :: Python :: 3.8, + Topic :: Software Development :: Libraries :: Python Modules + +[options] +python_requires = >= 3.6 +zip_safe = False +packages = find: +include_package_data = true +scripts = + bin/rbt-canonicalize.py + bin/rbt-evaluate.py + bin/rbt-extract.py + bin/rbt-preprocess.py + bin/rbt-randomize-ec.py + +[options.extras_require] +dev = + pytest==6.1.2 + pytest-cov==2.10.1 + flake8==3.8.4 + black==20.8b1 + mypy==0.782 + +[yapf] +based_on_style = pep8 +blank_line_before_nested_class_or_def = true +indent_dictionary_value = true +dedent_closing_brackets = true +column_limit = 99 + +[mypy] +ignore_missing_imports = true + +[flake8] +extend-ignore = E501 +exclude = __init__.py \ No newline at end of file diff --git a/setup.py b/setup.py new file mode 100644 index 0000000..8cfc3f5 --- /dev/null +++ b/setup.py @@ -0,0 +1,5 @@ +"""Module installation.""" +import os +import setuptools + +setuptools.setup(install_requires=[]) diff --git a/test/__init__.py b/test/__init__.py new file mode 100644 index 0000000..1f7f88d --- /dev/null +++ b/test/__init__.py @@ -0,0 +1 @@ +"""Initialize test modules.""" diff --git a/test/test_enzymatic_reaction.py b/test/test_enzymatic_reaction.py new file mode 100644 index 0000000..1751576 --- /dev/null +++ b/test/test_enzymatic_reaction.py @@ -0,0 +1,86 @@ +"""Testing enzymatic reaction class.""" +import pytest +from rxn_biocatalysis_tools import EnzymaticReaction + + +@pytest.fixture +def enzymatic_reaction(): + return EnzymaticReaction( + "N[C@@H](Cc1c[nH]c2ccc(F)cc12)C(=O)O|4.1.1.28>>NCCc1c[nH]c2ccc(F)cc12" + ) + + +def test_constructor(enzymatic_reaction: EnzymaticReaction): + assert enzymatic_reaction.ec == ["4", "1", "1", "28"] + assert str(enzymatic_reaction) == ( + "N[C@@H](Cc1c[nH]c2ccc(F)cc12)C(=O)O|4.1.1.28>>NCCc1c[nH]c2ccc(F)cc12" + ) + + +def test_mol_to_smiles(enzymatic_reaction: EnzymaticReaction): + assert ( + enzymatic_reaction.mol_to_smiles(enzymatic_reaction.products[0]) + == "NCCc1c[nH]c2ccc(F)cc12" + ) + + +def test_to_string(enzymatic_reaction: EnzymaticReaction): + assert ( + enzymatic_reaction.to_string(0) + == "N[C@@H](Cc1c[nH]c2ccc(F)cc12)C(=O)O>>NCCc1c[nH]c2ccc(F)cc12" + ) + assert ( + enzymatic_reaction.to_string(1) + == "N[C@@H](Cc1c[nH]c2ccc(F)cc12)C(=O)O|4>>NCCc1c[nH]c2ccc(F)cc12" + ) + assert ( + enzymatic_reaction.to_string(2) + == "N[C@@H](Cc1c[nH]c2ccc(F)cc12)C(=O)O|4.1>>NCCc1c[nH]c2ccc(F)cc12" + ) + assert ( + enzymatic_reaction.to_string(3) + == "N[C@@H](Cc1c[nH]c2ccc(F)cc12)C(=O)O|4.1.1>>NCCc1c[nH]c2ccc(F)cc12" + ) + assert ( + enzymatic_reaction.to_string(4) + == "N[C@@H](Cc1c[nH]c2ccc(F)cc12)C(=O)O|4.1.1.28>>NCCc1c[nH]c2ccc(F)cc12" + ) + assert ( + enzymatic_reaction.to_string() + == "N[C@@H](Cc1c[nH]c2ccc(F)cc12)C(=O)O|4.1.1.28>>NCCc1c[nH]c2ccc(F)cc12" + ) + + +def test_get_ec(enzymatic_reaction: EnzymaticReaction): + assert enzymatic_reaction.get_ec(1) == "4" + assert enzymatic_reaction.get_ec(2) == "4.1" + assert enzymatic_reaction.get_ec(3) == "4.1.1" + assert enzymatic_reaction.get_ec(4) == "4.1.1.28" + + +def test_reverse(enzymatic_reaction: EnzymaticReaction): + assert ( + enzymatic_reaction.reverse().to_string() + == "NCCc1c[nH]c2ccc(F)cc12|4.1.1.28>>N[C@@H](Cc1c[nH]c2ccc(F)cc12)C(=O)O" + ) + + +def test_from_smarts_and_ec(enzymatic_reaction: EnzymaticReaction): + assert enzymatic_reaction == EnzymaticReaction.from_smarts_and_ec( + "N[C@@H](Cc1c[nH]c2ccc(F)cc12)C(=O)O>>NCCc1c[nH]c2ccc(F)cc12", "4.1.1.28" + ) + + +def test_is_valid(enzymatic_reaction: EnzymaticReaction): + assert EnzymaticReaction.is_valid( + "NCCc1c[nH]c2ccc(F)cc12|4.1.1.28>>N[C@@H](Cc1c[nH]c2ccc(F)cc12)C(=O)O" + ) + assert not EnzymaticReaction.is_valid( + "N[C@@H](Cc1c[nH]c2ccc(F)cc12)C(=O)O>>NCCc1c[nH]c2ccc(F)cc12" + ) + assert not EnzymaticReaction.is_valid( + "N[C@@H](Cc1c[nH]c2ccc(F)cc12)C(=O)O|>>NCCc1c[nH]c2ccc(F)cc12" + ) + assert not EnzymaticReaction.is_valid( + "N[C@@H](Cc1c[nH]c2ccc(F)cc12)C(=O)O>NCCc1c[nH]c2ccc(F)cc12" + ) diff --git a/test/test_tokenizer.py b/test/test_tokenizer.py new file mode 100644 index 0000000..962b736 --- /dev/null +++ b/test/test_tokenizer.py @@ -0,0 +1,62 @@ +"""Testing enzymatic reaction tokenizer.""" +import pytest +from rxn_biocatalysis_tools import ( + tokenize_enzymatic_reaction_smiles, + detokenize_enzymatic_reaction_smiles, +) + + +@pytest.fixture +def enzymatic_reaction_smiles(): + return "N[C@@H](Cc1c[nH]c2ccc(F)cc12)C(=O)O|4.1.1.28>>NCCc1c[nH]c2ccc(F)cc12" + + +@pytest.fixture +def tok_enzymatic_reaction_smiles(): + return "N [C@@H] ( C c 1 c [nH] c 2 c c c ( F ) c c 1 2 ) C ( = O ) O [v4] [u1] [t1] [q28] >> N C C c 1 c [nH] c 2 c c c ( F ) c c 1 2" + + +@pytest.fixture +def enzymatic_reaction_smiles_part(): + return "N[C@@H](Cc1c[nH]c2ccc(F)cc12)C(=O)O|4.1>>NCCc1c[nH]c2ccc(F)cc12" + + +@pytest.fixture +def tok_enzymatic_reaction_smiles_part(): + return "N [C@@H] ( C c 1 c [nH] c 2 c c c ( F ) c c 1 2 ) C ( = O ) O [v4] [u1] >> N C C c 1 c [nH] c 2 c c c ( F ) c c 1 2" + + +def test_tokenize_enzymatic_reaction_smiles( + enzymatic_reaction_smiles: str, tok_enzymatic_reaction_smiles: str +): + assert ( + tokenize_enzymatic_reaction_smiles(enzymatic_reaction_smiles) + == tok_enzymatic_reaction_smiles + ) + + +def test_detokenize_enzymatic_reaction_smiles( + enzymatic_reaction_smiles: str, tok_enzymatic_reaction_smiles: str +): + assert ( + detokenize_enzymatic_reaction_smiles(tok_enzymatic_reaction_smiles) + == enzymatic_reaction_smiles + ) + + +def test_tokenize_enzymatic_reaction_smiles_part( + enzymatic_reaction_smiles_part: str, tok_enzymatic_reaction_smiles_part: str +): + assert ( + tokenize_enzymatic_reaction_smiles(enzymatic_reaction_smiles_part) + == tok_enzymatic_reaction_smiles_part + ) + + +def test_detokenize_enzymatic_reaction_smiles_part( + enzymatic_reaction_smiles_part: str, tok_enzymatic_reaction_smiles_part: str +): + assert ( + detokenize_enzymatic_reaction_smiles(tok_enzymatic_reaction_smiles_part) + == enzymatic_reaction_smiles_part + ) diff --git a/test_requirements.txt b/test_requirements.txt new file mode 100644 index 0000000..028bd15 --- /dev/null +++ b/test_requirements.txt @@ -0,0 +1,5 @@ +pytest==6.1.2 +pytest-cov==2.10.1 +flake8==3.8.4 +black==20.8b1 +mypy==0.782 \ No newline at end of file

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