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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.
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.
Learning cheminformatics.
Guha R, Willighagen E. Guha R, et al. J Cheminform. 2020 Jan 20;12(1):4. doi: 10.1186/s13321-019-0406-z. J Cheminform. 2020. PMID: 33430970 Free PMC article. No abstract available.
What is the role of cheminformatics in a pandemic?
Guha R, Willighagen E, Zdrazil B, Jeliazkova N. Guha R, et al. J Cheminform. 2021 Mar 2;13(1):16. doi: 10.1186/s13321-021-00491-6. J Cheminform. 2021. PMID: 33653411 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.
254 results