rdkit.Chem.Fingerprints.MolSimilarity module — The RDKit 2016.09.1 documentation

# rdkit.Chem.Fingerprints.MolSimilarity module

utility functionality for molecular similarity
  includes a command line app for screening databases

Sample Usage:

> python MolSimilarity.py -d data.gdb -t daylight_sig –idName=”Mol_ID” –topN=100 –smiles=’c1(C=O)ccc(Oc2ccccc2)cc1’ –smilesTable=raw_dop_data –smilesName=”structure” -o results.csv

`rdkit.Chem.Fingerprints.MolSimilarity.` `GetFingerprints`(details)

  returns an iterable sequence of fingerprints each fingerprint will have a _fieldsFromDb member whose first entry is the id.

`rdkit.Chem.Fingerprints.MolSimilarity.` `ScreenFingerprints`(details, data, mol=None, probeFp=None)

  Returns a list of results

`rdkit.Chem.Fingerprints.MolSimilarity.` `ScreenFromDetails`(details, mol=None)

  Returns a list of results

`rdkit.Chem.Fingerprints.MolSimilarity.` `ScreenInDb`(details, mol)