Find open-source science resources

Directed message passing neural networks for property prediction of molecules and reactions with uncertainty and interpretation.

A Python package for protein dynamics analysis

Deep learning library for Chemistry based on Tensorflow

Parsers and algorithms for computational chemistry logfiles.

Analysis of molecular dynamics trajectories.

ChemML is a machine learning and informatics program suite for the analysis, mining, and modeling of chemical and materials data. (based on Tensorflow)

A swiss army knife for manipulating and editing PDB files.

Automates and standardizes ligand preparation for AutoDock Vina.

- Molecular Manipulation Made Easy. A light wrapper build on top of RDKit.

A Python package useful for chemistry (mainly physical/inorganic/analytical chemistry)

Simple RDKit molecule editor GUI using PySide.

A script to run structural alerts using the RDKit and ChEMBL

an automated workflow for the generation and storage of DFT calculations for organic molecules.

Python-centric Cookiecutter for Molecular Computational Chemistry Packages by [MolSSL](https://molssi.org/)

Tool designed to provide a simple way of standardising molecules as a prelude to e.g. molecular modelling exercises.

Cheminformatic extension for the SQLAlchemy database.

Descriptor computation(chemistry) and (optional) storage for machine learning.

Molecular descriptor calculator based on [RDKit](http://www.rdkit.org/).

OpenChem is a deep learning toolkit for Computational Chemistry with PyTorch backend.

DGL-LifeSci is a [DGL](https://www.dgl.ai/)-based package for various applications in life science with graph neural network.

A Library for Deep Learning in Biology and Chemistry.

Toolkit for processing molecules, reactions and condensed graphs of reactions. Can be used for chemical standardization, MCS search, tautomers generation with backward compatibility to RDKit and NetworkX.

Molecule validation and standardization based on [RDKit](http://www.rdkit.org/).