Cao, Yiqun and Landrum, Gregory (2011) Inchi wrappers for the RDKit. RDKit: open source cheminformatics.

Abstract

This contribution consists of a C++ and python wrapper around the open-source implementation of IUPAC's INCHI algorithm (http://www.iupac.org/inchi/). The wrapper allows generation of INCHIs from RDKit molecules.

Item Type:	Article
Additional Information:	Open-source project details Project Name: RDKit Project URL: http://www.rdkit.org Background: RDKit was developed at Rational Discovery LLC by Gregory Landrum, Santosh Putta, and Julie Penzotti and released as an open-source project in May 2006. Several NIBR contributions to the RDKit have already been approved for external release (pre-OAK) and published by incorporation into the RDKit open-source codebase. The software is distributed under the BSD license (http://www.opensource.org/licenses/bsd-license.php), a standard and widely used open-source license.
Date Deposited:	13 Oct 2015 13:15
Last Modified:	13 Oct 2015 13:15
URI:	https://oak.novartis.com/id/eprint/5165