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

# 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 at 0x29dfb50>, **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 at 0x29dfb50>, 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 at 0x29dfb50>, 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 at 0x29dfb50>, 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)