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RDKit Q42010 Open source submission

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

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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