def calcfp(self, fptype="FP2"):
"""Calculate a molecular fingerprint.
Optional parameters:
fptype -- the fingerprint type (default is "FP2"). See the
fps variable for a list of of available fingerprint
types.
"""
fp = ob.vectorUnsignedInt()
try:
fingerprinter = _fingerprinters[fptype]
except KeyError:
raise ValueError("%s is not a recognised Open Babel Fingerprint type" % fptype)
fingerprinter.GetFingerprint(self.OBMol, fp)
return Fingerprint(fp)
def calcfp(self, fptype="FP2"):
"""Calculate a molecular fingerprint.
Optional parameters:
fptype -- the fingerprint type (default is "FP2"). See the
fps variable for a list of of available fingerprint
types.
"""
fp = ob.vectorUnsignedInt()
try:
fingerprinter = _fingerprinters[fptype]
except KeyError:
raise ValueError(
"%s is not a recognised Open Babel Fingerprint type" % fptype)
fingerprinter.GetFingerprint(self.OBMol, fp)
return Fingerprint(fp)
