Smarts Python Packages

epam-indigo

Universal cheminformatics toolkit, utilities and database search tools

211K 398 128

smsd

SMSD — exact substructure & MCS search for chemical graphs.

8K 49 0

bingo-elastic

Universal cheminformatics toolkit, utilities and database search tools

3K 398 128

besmarts-mechanics

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

278 7 3

besmarts

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

223 7 3

surehyp

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

209 3 3

besmarts-rdkit

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

194 7 3

besmarts-scipy

BESMARTS SciPy plugin

182 7 3

besmarts-openmm

BESMARTS OpenMM plugin

178 7 3