KNIME workflow to calculate Tanimoto similarities based upon molecular fingerprints

Software OPEN SOURCE
Mellor, Claire;
(2018)
  • Publisher: Figshare
  • Related identifiers: doi: 10.5281/zenodo.1401196
  • Subject: Molecular Biology | KNIME workflow | Biotechnology | molecule J | Title row | Tanimoto similarity | similarity values | MACCS | Tanimoto similarities | FINGERPRINT | Explanatory text | SDF format | Science Policy | Biophysics | N.B | N molecules | ECFP 4. | Claire Mellor | pairwise comparison | CSV Writer | SDF Reader | Biochemistry | column J | table entry | Cancer | row ID | directory names | pairwise Tanimoto similarities | Richard Marchese Robinson | quot | input dataset | pairwise similarity matrix
    • FOR: 69999 Biological Sciences not elsewhere classified | 60506 Virology

<p>[Explanatory text prepared by Claire Mellor and Richard Marchese Robinson]</p> <p>This is a workflow designed to take in a dataset of molecules in SDF format and return a matrix with pairwise Tanimoto similarities for all molecules calculated according to a varie... View more
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