Landrum, Gregory and Palmer, Andrew and Davies, John and Berthold, Michael (2010) RDKit nodes for knime. Knime community website.

Abstract

This contribution is the source code for a Java implementation of a number of cheminformatics nodes for the open-source workflow tool Knime (www.knime.org). The nodes are implemented using the RDKit, an open-source cheminformatics toolkit (www.rdkit.org) that NIBR has
previously published source code for (OAK IDs 3157 and 1969, five pre-OAK submissions). The Knime nodes will be distributed using the same open-source license as Knime itself - the Gnu Public License (GPL) v3 - and will be published on a website hosted at www.knime.org.

The Knime nodes in this submission are:
1) RDKit Canon Smiles: generate canonical smilees
2) RDKit Substructure Filter: do a substructure filtering using a
SMARTS pattern
3) RDKit To Mol Converter: Convert a SMILES column into an RDKit molecule column
4) RDKit Fingerprint : generate fingerprints for molecules using a number of standard RDKit algorithms.
5) RDKit One Component Reaction: apply a chemical reaction to a single reactant table.
6) RDKit Two Component Reaction: apply a chemical reaction to two reactant tables.

These nodes were implemented as part of the Cheminformatics Initiative.

Item Type:	Article
Date Deposited:	13 Oct 2015 13:15
Last Modified:	13 Oct 2015 13:15
URI:	https://oak.novartis.com/id/eprint/3826