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

[hide private]
[frames] | no frames]

# 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)
| _cvsVersion = `"$Id$"`
| idx1 = `_cvsVersion.find(':')+ 1`
| idx2 = `_cvsVersion.rfind('$')`
| __VERSION_STRING = `"%s" %(_cvsVersion [idx1: idx2])`
| _usageDoc = ``...``

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

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
      ...