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)¶