/Rdkit_csearch

Primary LanguagePythonMIT LicenseMIT

Rdkit_csearch

This is a revised script got from Deepchem :https://github.com/deepchem/deepchem

Input the InChI of a molecule, the program will do conforamtional searching automatically using the built-in conforamtional searching in Rdkit package.

Usage:

Change the runpath of the program to where the inchi file to be done CS on is, then it will done CS automatically. The energy value result will be stored in an excel file. The lowest energy conformer found in corresponding molecules will be output as .sdf files.