From e33d181163be8461b2f7ef43436c14fc688af9e2 Mon Sep 17 00:00:00 2001 From: GuoJeff Date: Thu, 18 Nov 2021 17:47:02 +0100 Subject: [PATCH] Added information in README on DockStream REINVENT tutorial notebook --- README.md | 5 +++++ 1 file changed, 5 insertions(+) diff --git a/README.md b/README.md index 01d332e..dc463e2 100644 --- a/README.md +++ b/README.md @@ -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.