cheminformatics topic
rdkit
The official sources for the RDKit library
dgl-lifesci
Python package for graph neural networks in chemistry and biology
gnina
A deep learning framework for molecular docking
aizynthfinder
A tool for retrosynthetic planning
ReLeaSE
Deep Reinforcement Learning for de-novo Drug Design
Reinvent
smiles-transformer
Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda et al.
py4chemoinformatics
Python for chemoinformatics
Jupyter_Dock
Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting file formats and analyzing the results.
stk
A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.