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
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GetFingerprints(details)
returns an iterable sequence of fingerprints
each fingerprint will have a _fieldsFromDb member whose first entry is
the id. |
source code
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ScreenFingerprints(details,
data,
mol=None,
probeFp=None)
Returns a list of results |
source code
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ScreenFromDetails(details,
mol=None)
Returns a list of results |
source code
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_dataSeq = None
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_cvsVersion = ' $Id$ '
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idx1 = 0
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idx2 = 3
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__VERSION_STRING = ' $Id '
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_usageDoc = ' \nUsage: MolSimilarity.py [args] <fName>\n\n If ...
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__package__ = ' rdkit.Chem.Fingerprints '
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Imports:
RDConfig,
Chem,
DbConnect,
DbModule,
TopNContainer,
sys,
types,
cPickle,
FingerprintMols,
DbFpSupplier,
DataStructs
_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
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