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Page 1
Erratum to: The Chemistry Development Kit (CDK) v2.0: atom typing, depiction, molecular formulas, and substructure searching.
Willighagen EL, Mayfield JW, Alvarsson J, Berg A, Carlsson L, Jeliazkova N, Kuhn S, Pluskal T, Rojas-Chertó M, Spjuth O, Torrance G, Evelo CT, Guha R, Steinbeck C. Willighagen EL, et al. Among authors: guha r. J Cheminform. 2017 Sep 20;9(1):53. doi: 10.1186/s13321-017-0231-1. J Cheminform. 2017. PMID: 29086079 Free PMC article. No abstract available.
The Blue Obelisk-interoperability in chemical informatics.
Guha R, Howard MT, Hutchison GR, Murray-Rust P, Rzepa H, Steinbeck C, Wegner J, Willighagen EL. Guha R, et al. J Chem Inf Model. 2006 May-Jun;46(3):991-8. doi: 10.1021/ci050400b. J Chem Inf Model. 2006. PMID: 16711717 Free PMC article.
Userscripts for the life sciences.
Willighagen EL, O'Boyle NM, Gopalakrishnan H, Jiao D, Guha R, Steinbeck C, Wild DJ. Willighagen EL, et al. Among authors: guha r. BMC Bioinformatics. 2007 Dec 21;8:487. doi: 10.1186/1471-2105-8-487. BMC Bioinformatics. 2007. PMID: 18154664 Free PMC article.
Open Data, Open Source and Open Standards in chemistry: The Blue Obelisk five years on.
O'Boyle NM, Guha R, Willighagen EL, Adams SE, Alvarsson J, Bradley JC, Filippov IV, Hanson RM, Hanwell MD, Hutchison GR, James CA, Jeliazkova N, Lang AS, Langner KM, Lonie DC, Lowe DM, Pansanel J, Pavlov D, Spjuth O, Steinbeck C, Tenderholt AL, Theisen KJ, Murray-Rust P. O'Boyle NM, et al. Among authors: guha r. J Cheminform. 2011 Oct 14;3(1):37. doi: 10.1186/1758-2946-3-37. J Cheminform. 2011. PMID: 21999342 Free PMC article.
Helping to improve the practice of cheminformatics.
Guha R, Willighagen E. Guha R, et al. J Cheminform. 2017 Jun 14;9(1):40. doi: 10.1186/s13321-017-0217-z. J Cheminform. 2017. PMID: 29086066 Free PMC article. No abstract available.
Journal of Cheminformatics, ORCID, and GitHub.
Willighagen E, Jeliazkova N, Guha R. Willighagen E, et al. Among authors: guha r. J Cheminform. 2019 Jul 8;11(1):44. doi: 10.1186/s13321-019-0365-4. J Cheminform. 2019. PMID: 31281945 Free PMC article. No abstract available.
265 results