RDKit nodes for knime
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 |
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Date Deposited: | 13 Oct 2015 13:15 |
Last Modified: | 13 Oct 2015 13:15 |
URI: | https://oak.novartis.com/id/eprint/3826 |