OliverBScott

align-it

Updated version of Silicos-it's pharmacophore-based alignment tool (Align-it)

BioML

A package for implementation of machine learning algorithms for biological sciences

BioPy

A comprehensive package for bioinformatics and biological datascience

e3nn_tutorial

repository and website for tutorials on 3d Euclidean equivariant neural networks

gaps

Geometric processing software

gemmi

macromolecular crystallography library and utilities

GNNParametrizedFF

Repository for the models used in the publication 'Regularized by Physics: Graph Neural Network Parametrized Potentials for the Description of Intermolecular Interactions'

GraKeL

A scikit-learn compatible library for graph kernels

graphein

Protein Graph Library

lemon

LEMON Graph Library

lemon-mirror

Mirror of hg repo for lemon graph library

masif

MaSIF- Molecular surface interaction fingerprints. Geometric deep learning to decipher patterns in molecular surfaces.

ngl

WebGL protein viewer

oddt

Open Drug Discovery Toolkit

OliverBScott

openbabel

Open Babel is a chemical toolbox designed to speak the many languages of chemical data.

python_cpp_example

An example of a hybrid python/C++ package with unit tests

pytorch_geometric

Geometric Deep Learning Extension Library for PyTorch

rdkit

The official sources for the RDKit library

SASS

ScaffoldGraph

ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold networks and scaffold trees.

SimGNN

A PyTorch implementation of "SimGNN: A Neural Network Approach to Fast Graph Similarity Computation" (WSDM 2019).

staged-recipes

A place to submit conda recipes before they become fully fledged conda-forge feedstocks

twirlymol

A minimal molecular viewer written in Javascript

wykobi

Wykobi C++ Computational Geometry Library