Smarts Python Packages

epam-indigo

Universal cheminformatics toolkit, utilities and database search tools

cosmolkit

Pure-Rust cheminformatics toolkit and RDKit-compatible alternative for SMILES/SMARTS, SDF, fingerprints, substructure search, ETKDG, UFF/MMFF, and Python workflows.

bingo-elastic

Universal cheminformatics toolkit, utilities and database search tools

smsd

SMSD — exact substructure & MCS search for chemical graphs.

besmarts-mechanics

A toolkit for data-driven force field design based on binary-encoded SMARTS

surehyp

This package was designed to obtain desmiled, destriped and georeferenced reflectance images from Hyperion imagery.

besmarts

A toolkit for data-driven force field design based on binary-encoded SMARTS

besmarts-openmm

A toolkit for data-driven force field design based on binary-encoded SMARTS

besmarts-rdkit

A toolkit for data-driven force field design based on binary-encoded SMARTS

besmarts-scipy

A toolkit for data-driven force field design based on binary-encoded SMARTS