Package rdkit :: Package Chem :: Package Fingerprints :: Module MolSimilarity
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Module MolSimilarity

source code

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

Sample Usage:

  python  -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

Functions [hide private]
_ConstructSQL(details, extraFields='') source code
ScreenInDb(details, mol) source code
returns an iterable sequence of fingerprints each fingerprint will have a _fieldsFromDb member whose first entry is the id.
source code
ScreenFingerprints(details, data, mol=None, probeFp=None)
Returns a list of results
source code
ScreenFromDetails(details, mol=None)
Returns a list of results
source code
Variables [hide private]
  _dataSeq = None
  _usageDoc = '\nUsage: [args] <fName>\n\n If ...
  __package__ = 'rdkit.Chem.Fingerprints'

Imports: types, Chem, DataStructs, FingerprintMols, DbFpSupplier, TopNContainer, DbModule, DbConnect, cPickle

Variables Details [hide private]


Usage: [args] <fName>

  If <fName> is provided and no tableName is specified (see below),
  data will be read from the pickled file <fName>.  This file should
  contain a series of pickled (ID,fingerprint) tuples.

  NOTE: at the moment the user is responsible for ensuring that the