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WFRF:(Jeliazkova Nina)
 

Sökning: WFRF:(Jeliazkova Nina) > The Chemistry Devel...

LIBRIS Formathandbok  (Information om MARC21)
FältnamnIndikatorerMetadata
00005039naa a2200553 4500
001oai:DiVA.org:uu-330735
003SwePub
008171011s2017 | |||||||||||000 ||eng|
0247 a https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-3307352 URI
0247 a https://doi.org/10.1186/s13321-017-0220-42 DOI
040 a (SwePub)uu
041 a engb eng
042 9 SwePub
072 7a ref2 swepub-contenttype
072 7a art2 swepub-publicationtype
1001 a Willighagen, Egon L.u Maastricht Univ, Dept Bioinformat, NUTRIM, BiGCaT, NL-6200 MD Maastricht, Netherlands.4 aut
2451 0a The Chemistry Development Kit (CDK) v2.0 :b atom typing, depiction, molecular formulas, and substructure searching
264 c 2017-06-06
264 1b Springer Science and Business Media LLC,c 2017
338 a electronic2 rdacarrier
500 a Correction in: Journal of Cheminformatics 2017 9:53https://doi.org/10.1186/s13321-017-0231-1
520 a 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 algorithms ranging from chemical structure canonicalization to molecular descriptor calculations and pharmacophore perception. It is used in drug discovery, metabolomics, and toxicology. Over the last 10 years, the code base has grown significantly, however, resulting in many complex interdependencies among components and poor performance of many algorithms.Results: We report improvements to the CDK v2.0 since the v1.2 release series, specifically addressing the increased functional complexity and poor performance. We first summarize the addition of new functionality, such atom typing and molecular formula handling, and improvement to existing functionality that has led to significantly better performance for substructure searching, molecular fingerprints, and rendering of molecules. Second, we outline how the CDK has evolved with respect to quality control and the approaches we have adopted to ensure stability, including a code review mechanism.Conclusions: This paper highlights our continued efforts to provide a community driven, open source cheminformatics library, and shows that such collaborative projects can thrive over extended periods of time, resulting in a high-quality and performant library. By taking advantage of community support and contributions, we show that an open source cheminformatics project can act as a peer reviewed publishing platform for scientific computing software.
650 7a NATURVETENSKAPx Kemi0 (SwePub)1042 hsv//swe
650 7a NATURAL SCIENCESx Chemical Sciences0 (SwePub)1042 hsv//eng
653 a Java
653 a Cheminformatics
653 a Bioinformatics
653 a Metabolomics
653 a Depiction
7001 a Mayfield, John W.u NextMove Software Ltd, Cambridge CB4 0EY, England.4 aut
7001 a Alvarsson, Jonathan,d 1981-u Uppsala universitet,Institutionen för farmaceutisk biovetenskap4 aut0 (Swepub:uu)jonal195
7001 a Berg, Arvidu Uppsala universitet,Institutionen för farmaceutisk biovetenskap4 aut0 (Swepub:uu)arvbe873
7001 a Carlsson, Larsu AstraZeneca, Innovat Med & Early Dev, Quantitat Biol, Molndal, Sweden.4 aut
7001 a Jeliazkova, Ninau Ideaconsult Ltd, A Kanchev 4, Sofia 1000, Bulgaria.4 aut
7001 a Kuhn, Stefanu Univ Leicester, Dept Informat, Leicester, Leics, England.4 aut
7001 a Pluskal, Tomasu Whitehead Inst Biomed Res, 455 Main St, Cambridge, MA 02142 USA.4 aut
7001 a Rojas-Cherto, Miquelu Quim Clin Aplicada, Amposta 43870, Spain.4 aut
7001 a Spjuth, Ola,d 1977-u Uppsala universitet,Institutionen för farmaceutisk biovetenskap,4 Hanway Pl, London W1T 1HD, England.4 aut0 (Swepub:uu)olspj499
7001 a Torrance, Gilleainu 4 Hanway Pl, London W1T 1HD, England.4 aut
7001 a Evelo, Chris T.u Maastricht Univ, Dept Bioinformat, NUTRIM, BiGCaT, NL-6200 MD Maastricht, Netherlands.4 aut
7001 a Guha, Rajarshiu Natl Ctr Adv Translat Sci, 9800 Med Ctr Dr, Rockville, MD 20850 USA.4 aut
7001 a Steinbeck, Christophu Friedrich Schiller Univ, Inst Inorgan & Analyt Chem, Lessingstr 8, D-07743 Jena, Germany.4 aut
7102 a Maastricht Univ, Dept Bioinformat, NUTRIM, BiGCaT, NL-6200 MD Maastricht, Netherlands.b NextMove Software Ltd, Cambridge CB4 0EY, England.4 org
7730 t Journal of Cheminformaticsd : Springer Science and Business Media LLCg 9q 9x 1758-2946
8564 u https://doi.org/10.1186/s13321-017-0220-4y Fulltext
8564 u https://uu.diva-portal.org/smash/get/diva2:1148422/FULLTEXT01.pdfx primaryx Raw objecty fulltext:print
8564 u https://jcheminf.biomedcentral.com/track/pdf/10.1186/s13321-017-0220-4
8564 8u https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-330735
8564 8u https://doi.org/10.1186/s13321-017-0220-4

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