The Chemistry Development Kit (CDK) v2.0: atom typing, depiction, molecular formulas, and substructure searching

BACKGROUND: The Chemistry Development Kit (CDK) is a widely used open source cheminformatics toolkit, providing data structures to represent chemical concepts along with methods to manipulate such structures and perform computations on them. The library implements a wide variety of cheminformatics a...

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Pubblicato in:J Cheminform
Autori principali: Willighagen, Egon L., Mayfield, John W., Alvarsson, Jonathan, Berg, Arvid, Carlsson, Lars, Jeliazkova, Nina, Kuhn, Stefan, Pluskal, Tomáš, Rojas-Chertó, Miquel, Spjuth, Ola, Torrance, Gilleain, Evelo, Chris T., Guha, Rajarshi, Steinbeck, Christoph
Natura: Artigo
Lingua:Inglês
Pubblicazione: Springer International Publishing 2017
Soggetti:
Software
Accesso online:https://ncbi.nlm.nih.gov/pmc/articles/PMC5461230/
https://ncbi.nlm.nih.gov/pubmed/29086040
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1186/s13321-017-0220-4
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