Skip to content
This repository has been archived by the owner on Mar 16, 2023. It is now read-only.

Commit

Permalink
Added information in README on DockStream REINVENT tutorial notebook
Browse files Browse the repository at this point in the history
  • Loading branch information
GuoJeff committed Nov 18, 2021
1 parent 079a039 commit e33d181
Showing 1 changed file with 5 additions and 0 deletions.
5 changes: 5 additions & 0 deletions README.md
Original file line number Diff line number Diff line change
Expand Up @@ -37,6 +37,11 @@ The templates are organized as follows:
* `docking`: Docking ligands
* `integration`: Combining different ligand embedders and docking backends into a single input `JSON` to run successively

## Using DockStream in REINVENT
DockStream provides a flexible implementation of molecular docking as a scoring function component in REINVENT. The generative
agent is able to gradually generate compounds that satisfy the DockStream component, i.e, achieve favourable docking scores.
A [tutorial notebook](https://github.com/MolecularAI/ReinventCommunity/blob/master/notebooks/Reinforcement_Learning_Demo_DockStream.ipynb) is provided.

## Requirements
Two Conda environments are provided: `DockStream` via `environment.yml` and `DockStreamFull` via `environment_full.yml`.
`DockStream` suffices for all use cases except when `CCDC GOLD` software is used, in which case `DockStreamFull` is required.
Expand Down

0 comments on commit e33d181

Please sign in to comment.