An open source chemical structure curation pipeline using RDKit.

Bento, A Patrícia; Hersey, Anne; Félix, Eloy; Landrum, Greg; Gaulton, Anna; Atkinson, Francis; Bellis, Louisa J; De Veij, Marleen; Leach, Andrew R

Bento, A Patrícia; Hersey, Anne; Félix, Eloy; Landrum, Greg; Gaulton, Anna; Atkinson, Francis; Bellis, Louisa J; De Veij, Marleen; Leach, Andrew R.

Affiliation

Bento AP; European Molecular Biology Laboratory, European Bioinformatics Institute, Wellcome Genome Campus, Hinxton, CB10 1SD, Cambridgeshire, UK.
Hersey A; European Molecular Biology Laboratory, European Bioinformatics Institute, Wellcome Genome Campus, Hinxton, CB10 1SD, Cambridgeshire, UK.
Félix E; European Molecular Biology Laboratory, European Bioinformatics Institute, Wellcome Genome Campus, Hinxton, CB10 1SD, Cambridgeshire, UK.
Landrum G; T5 Informatics GmbH, Basel, 4055, Switzerland.
Gaulton A; European Molecular Biology Laboratory, European Bioinformatics Institute, Wellcome Genome Campus, Hinxton, CB10 1SD, Cambridgeshire, UK.
Atkinson F; European Molecular Biology Laboratory, European Bioinformatics Institute, Wellcome Genome Campus, Hinxton, CB10 1SD, Cambridgeshire, UK.
Bellis LJ; The Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge, CB2 1EZ, UK.
De Veij M; European Molecular Biology Laboratory, European Bioinformatics Institute, Wellcome Genome Campus, Hinxton, CB10 1SD, Cambridgeshire, UK.
Leach AR; Department of Oncology, University of Cambridge, Cambridge, UK.

J Cheminform ; 12(1): 51, 2020 Sep 01.

Article in En | MEDLINE | ID: mdl-33431044

Key words

ChEMBL; Chemistry; Curation; Open source; RDKit; Standardisation

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Full text: 1 Collection: 01-internacional Database: MEDLINE Language: En Journal: J Cheminform Year: 2020 Document type: Article Affiliation country: United kingdom Country of publication: United kingdom

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