Landrum, Gregory (2011) RDKit Q42010 Open source submission. RDKit: open source cheminformatics.

Abstract

This contribution consists of three parts:

1) SaltRemover: a list of queries for standard salts along with a python function for removing those salts from molecules. This is a standard operation in preparing molecules for storage in a database.

2) FunctionalGroups: a list of queries defining standard functional groups used in chemical synthesis along with a python function for searching for those functional groups in molecules. This is useful in filtering reagents.

3) Feature invariants for Morgan fingerprints: an additional C++ function that allows the RDKit's Morgan fingerprinting algorithm to generate fingerprints similar to the FCFP fingerprints provided by Pipeline Pilot.

Item Type:	Article
Date Deposited:	13 Oct 2015 13:15
Last Modified:	13 Oct 2015 13:15
URI:	https://oak.novartis.com/id/eprint/4170