Please note: this repository is no longer being maintained.
This repository is meant to store Jupyter Notebook tutorials and documentation for DockStream.
Note, that the CCDC package, the OpenEye toolkit and Schrodinger's tools require you to obtain the respective software from those vendors.
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 is provided.
A Conda environment is provided: DockStreamCommunity via environment.yml to execute the Jupyter Notebook tutorials.
Some notebooks also require the DockStream and DockStreamFull environments to be installed
(see DockStream README).
git clone <DockStreamCommunity repository>
cd <DockStreamCommunity directory>
conda env create -f environment.yml
conda activate DockStreamCommunity
jupyter notebook
Christian Margreitter (christian.margreitter@astrazeneca.com) Jeff Guo (jeff.guo@astrazeneca.com) Alexey Voronov (alexey.voronov1@astrazeneca.com)