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KNIME Workflow to Assess PAINS Filters in SMARTS Format. Comparison of RDKit and Indigo Cheminformatics Libraries
Author(s) -
Saubern Simon,
Guha Rajarshi,
Baell Jonathan B.
Publication year - 2011
Publication title -
molecular informatics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.481
H-Index - 68
eISSN - 1868-1751
pISSN - 1868-1743
DOI - 10.1002/minf.201100076
Subject(s) - cheminformatics , workflow , computer science , information retrieval , world wide web , database , bioinformatics , biology