rdkit.Chem.Fingerprints.FingerprintMols module¶
- utility functionality for fingerprinting sets of molecules
includes a command line app for working with fingerprints and databases
Sample Usage:
python FingerprintMols.py -d data.gdb -t ‘raw_dop_data’ –smilesName=”Structure” –idName=”Mol_ID” –outTable=”daylight_sig”
- rdkit.Chem.Fingerprints.FingerprintMols.FingerprintMol(mol, fingerprinter=<Boost.Python.function object>, **fpArgs)¶
- class rdkit.Chem.Fingerprints.FingerprintMols.FingerprinterDetails¶
Bases:
object
class for storing the details of a fingerprinting run, generates sensible defaults on construction
- GetMetricName()¶
- SetMetricFromName(name)¶
- rdkit.Chem.Fingerprints.FingerprintMols.FingerprintsFromDetails(details, reportFreq=10)¶
- rdkit.Chem.Fingerprints.FingerprintMols.FingerprintsFromMols(mols, fingerprinter=<Boost.Python.function object>, reportFreq=10, maxMols=-1, **fpArgs)¶
fpArgs are passed as keyword arguments to the fingerprinter
Returns a list of 2-tuples: (ID,fp)
- rdkit.Chem.Fingerprints.FingerprintMols.FingerprintsFromPickles(dataSource, idCol, pklCol, fingerprinter=<Boost.Python.function object>, reportFreq=10, maxMols=-1, **fpArgs)¶
fpArgs are passed as keyword arguments to the fingerprinter
Returns a list of 2-tuples: (ID,fp)
- rdkit.Chem.Fingerprints.FingerprintMols.FingerprintsFromSmiles(dataSource, idCol, smiCol, fingerprinter=<Boost.Python.function object>, reportFreq=10, maxMols=-1, **fpArgs)¶
fpArgs are passed as keyword arguments to the fingerprinter
Returns a list of 2-tuples: (ID,fp)
- rdkit.Chem.Fingerprints.FingerprintMols.FoldFingerprintToTargetDensity(fp, **fpArgs)¶
- rdkit.Chem.Fingerprints.FingerprintMols.GetRDKFingerprint(mol)¶
uses default parameters
- rdkit.Chem.Fingerprints.FingerprintMols.ParseArgs(details=None)¶
parses the command line arguments and returns a _FingerprinterDetails_ instance with the results.
Note:
If you make modifications here, please update the global _usageDoc string so the Usage message is up to date.
This routine is used by both the fingerprinter, the clusterer and the screener; not all arguments make sense for all applications.
- rdkit.Chem.Fingerprints.FingerprintMols.Usage()¶
prints a usage string and exits
- rdkit.Chem.Fingerprints.FingerprintMols.error(msg)¶
- rdkit.Chem.Fingerprints.FingerprintMols.message(msg)¶