cdk/cdk: CDK 2.8

Beskrivning

The CDK is an open-source Java library for cheminformatics and bioinformatics. Key Features: Molecule and reaction valence bond representation. Read and write file formats: SMILES, SDF, InChI, Mol2, CML, and others. Efficient molecule processing algorithms: Ring Finding, Kekulisation, Aromaticity. Coordinate generation and rendering. Canonical identifiers for fast exact searching. Substructure and SMARTS pattern searching. ECFP, Daylight, MACCS, and other fingerprint methods for similarity searching. QSAR descriptor calculations The title and description of this software correspond with the situation when the software metadata was imported to ACRIS. The most recent version of metadata is available in the original repository.

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Publiceringsår

2022

Typ av data

Upphovspersoner

Aalto-universitetet

Department of Computer Science

Alex Clark - Upphovsperson

Arvid Berg - Upphovsperson

Daniel Szisz - Upphovsperson

Danny Katzel - Upphovsperson

Dmitry Katsubo - Upphovsperson

Egon Willighagen - Upphovsperson

Eric Bach - Upphovsperson

John Mayfield - Upphovsperson

Jonathan Alvarsson - Upphovsperson

Kazuya Ujihara - Upphovsperson

Klas Jönsson - Upphovsperson

Krishna Dole - Upphovsperson

Lyle Burgoon - Upphovsperson

Mark J. Williamson - Upphovsperson

Michael Wenk - Upphovsperson

Nikolay Kochev - Upphovsperson

Nina Jeliazkova - Upphovsperson

Oliver Stueker - Upphovsperson

Rajarshi Guha - Upphovsperson

Ralf Stephan - Upphovsperson

Saulius Gražulis - Upphovsperson

Syed Asad Rahman - Upphovsperson

Tomáš Pluskal - Upphovsperson

Xavier Linn - Upphovsperson

Yap Chun Wei - Upphovsperson

Czech Academy of Sciences - Medarbetare

European Bioinformatics Institute EBI - Medarbetare

Friedrich Schiller University Jena - Medarbetare

Memorial University of Newfoundland - Medarbetare

National University of Singapore - Medarbetare

Zenodo - Utgivare

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Data- och informationsvetenskap

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