rdkit.Chem.Fingerprints.MolSimilarity

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 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

Functions | [hide private]
_ConstructSQL(details, extraFields=`'````'`) | source code
ScreenInDb(details, mol) | source code
GetFingerprints(details) 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` hash(x)
| _usageDoc = ``'``\nUsage: MolSimilarity.py [args] <fName>\n\n If` `...``
| __package__ = ``'``rdkit.Chem.Fingerprints``'``

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

Variables Details | [hide private]

  ### _usageDoc Value:
      '''
      Usage: MolSimilarity.py [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
      ...