Python version of the amazing Reaction Mechanism Generator (RMG).
A C++ library for efficient tensor network calculations
Python wrapper for the PubChem PUG REST API.
Official Python client for accessing ChEMBL API
Curated list of known efforts in materials informatics = modern material...
The Chemistry Development Kit
Automatically extract chemical information from scientific documents
Universal cheminformatics toolkit, utilities and database search tools
Tensorflow + Molecules = TensorMol
Protein-protein, protein-peptide and protein-DNA docking framework based...
Manipulating VASP files with Python.
A Javascript cheminformatics toolkit.
Ribbon diagrams of proteins in #golang.
A Python library which allows construction and manipulation of complex m...
An application based on Python and designed as a solution for geology re...