Pytorch Repo for DeepGCNs (ICCV'2019 Oral, TPAMI'2021), DeeperGCN (arXiv'2020) and GNN1000(ICML'2021): https://www.deepgcns.org

Python package for graph neural networks in chemistry and biology

Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)

A tool for retrosynthetic planning

Molecular Processing Made Easy.

AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.

Open Drug Discovery Toolkit

Python wrapper for the PubChem PUG REST API.

Interaction Fingerprints for protein-ligand complexes and more

Official Python client for accessing ChEMBL API

Curses based ASCII molecule viewer for terminals.

Mol2vec - an unsupervised machine learning approach to learn vector representations of molecular substructures

A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.

add-on to plotly which show molecule images on mouseover!

Scikit-learn compatible library for molecular fingerprints

ANI-1 neural net potential with python interface (ASE)

Interactive molecule viewer for 2D structures

Deep learning toolkit for Drug Design with Pareto-based Multi-Objective optimization in Polypharmacology

Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse