ChimieAnglaisJekyll

Jeremy Monat, PhD

Jeremy Monat, PhD
Scientific software developer
Page d'accueilFlux Atom
language
ChimieAnglais
Publié

When analyzing a set of molecules, you might want to find the maximum common substructure (MCS) match between them. This utility function SmilesMCStoGridImage does that for a set of molecules specified by SMILES, displays the SMARTS substructure as a molecule, and displays all the molecules in a grid with that substructure highlighted and aligned.