Some useful RDKit functions
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
Molecule Validation and Standardization
The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io
CHARMM and AMBER forcefields for OpenMM (with small molecule support)
The Chemistry Development Kit
Universal cheminformatics toolkit, utilities and database search tools
Official Python client for accessing ChEMBL API
Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
Parameter/topology editor and molecular simulator
A Pharmacophore MultiToolkit designed to simplify and streamline the detection, generation, analysis, comparison, and application of pharmacophore models in drug-design strategies.
Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping
Molecular Processing Made Easy.
Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space of chemical reactions using attention-based neural networks" (http://rdcu.be/cenmd).
Library for reading and writing chemistry files
Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range
WebGL accelerated JavaScript molecular graphics library
Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
A tool for retrosynthetic planning
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