def buildOeBinaryMolCacheFromIndex(self,
filePath,
ccIdxD,
quietFlag=False,
fpTypeList=None,
limitPerceptions=False,
suppressHydrogens=False):
"""Build cache of OEGraphMol() objects from the input chemical component search index.
Args:
filePath (str): output cache file path
ccIdxD (dict): search index dictionary
quietFlag (bool, optional): suppress OE output. Defaults to False.
fpTypeList (list, optional): list of fingerprint types. Defaults to None.
limitPerceptions (bool, optional): suppress automatic chemical perceptions. Defaults to False.
suppressHydrogens (bool, optional): suppress explicit hydrogen count. Defaults to False.
Returns:
(int, int, list): chem comp success count, error count, chem comp identifier failure list
"""
failIdList = []
ccCount = 0
errCount = 0
startTime = time.time()
try:
ofs = oechem.oemolostream()
ofs.SetFormat(oechem.OEFormat_OEB)
if ofs.open(filePath):
oemf = OeMoleculeFactory()
if quietFlag:
oemf.setQuiet()
for searchCcId, ccIdx in ccIdxD.items():
oemf.setDescriptor(ccIdx["smiles"], "oe-iso-smiles",
searchCcId)
ok = oemf.build(molBuildType="oe-iso-smiles",
limitPerceptions=limitPerceptions)
if ok and fpTypeList:
fpOk = oemf.addFingerPrints(fpTypeList)
if not fpOk:
logger.info("Fingerprint generation fails for %r",
searchCcId)
if ok:
if not suppressHydrogens:
oemf.addExplicitHydrogens()
oemf.setSimpleAtomNames()
oeMol = oemf.getMol(
suppressHydrogens=suppressHydrogens)
oechem.OEWriteMolecule(ofs, oeMol)
ccCount += 1
if not ok:
# build failed incomplete component (e.g. missing atoms or bonds)
errCount += 1
failIdList.append(searchCcId)
else:
logger.error("Unable to open cache database %s", filePath)
errCount += 1
except Exception as e:
logger.exception("Failing with %s", str(e))
#
endTime = time.time()
logger.info("Completed operation at %s (%.4f seconds)",
time.strftime("%Y %m %d %H:%M:%S", time.localtime()),
endTime - startTime)
return ccCount, errCount, failIdList
def buildOeBinaryMolCache(self,
filePath,
ccObjD,
molBuildType="model-xyz",
quietFlag=False,
fpTypeList=None,
limitPerceptions=False,
suppressHydrogens=False):
"""Build cache of OEMol() objects from the input chemical component definition list.
Args:
filePath (str): output cache file path
ccObjD (dict): chemical component object dictionary
molBuildType (str, optional): [description]. Defaults to "model-xyz".
quietFlag (bool, optional): [description]. Defaults to False.
fpTypeList (list, optional): fingerprint type list. Defaults to None.
limitPerceptions (bool, optional): suppress automatic chemical perceptions. Defaults to False.
suppressHydrogens (bool, optional): suppress explicit hydrogen count. Defaults to False.
Returns:
(int, int, list): chem comp success count, error count, chem comp identifier failure list
"""
ok = False
startTime = time.time()
failIdList = []
ccCount = 0
errCount = 0
try:
ofs = oechem.oemolostream()
ofs.SetFormat(oechem.OEFormat_OEB)
if ofs.open(filePath):
oemf = OeMoleculeFactory()
if quietFlag:
oemf.setQuiet()
for ccId, ccObj in ccObjD.items():
tId = oemf.setChemCompDef(ccObj)
if tId and tId == ccId:
ok = oemf.build(molBuildType=molBuildType,
limitPerceptions=limitPerceptions)
if ok and fpTypeList:
fpOk = oemf.addFingerPrints(fpTypeList)
if not fpOk:
logger.info(
"Fingerprint generation fails for %r",
ccId)
if ok:
oeMol = oemf.getMol(
suppressHydrogens=suppressHydrogens)
oechem.OEWriteMolecule(ofs, oeMol)
ccCount += 1
if not ok or not tId:
# build failed incomplete component (e.g. missing atoms or bonds)
errCount += 1
failIdList.append(ccId)
else:
logger.error("Unable to open cache database %s", filePath)
errCount += 1
except Exception as e:
logger.exception("Failing with %s", str(e))
#
endTime = time.time()
logger.info("Completed operation at %s (%.4f seconds)",
time.strftime("%Y %m %d %H:%M:%S", time.localtime()),
endTime - startTime)
return ccCount, errCount, failIdList