def testSubStructureSearchScreened(self):
oeioU = OeIoUtils()
oemp = OeMoleculeProvider(**self.__myKwargs)
ok = oemp.testCache()
ccmP = ChemCompIndexProvider(**self.__myKwargs)
ccIdxD = ccmP.getIndex()
ok = ccmP.testCache(minCount=self.__minCount)
self.assertTrue(ok)
oesU = OeSearchUtils(oemp,
screenType=self.__screenType,
numProc=self.__numProc)
numMols = 20
missL = []
for ccId, ccD in list(ccIdxD.items())[:numMols]:
# ----
startTime = time.time()
if "oe-smiles" not in ccD:
continue
logger.info("Search %s %r", ccId, ccD["oe-smiles"])
oeQMol = oeioU.smartsToQmol(ccD["oe-smiles"])
retStatus, mL = oesU.searchSubStructureScreened(oeQMol,
maxMatches=100)
if retStatus:
logger.info("%s (status=%r) match length %d in (%.4f seconds)",
ccId, retStatus, len(mL),
time.time() - startTime)
if not self.__resultContains(ccId, mL):
missL.append(ccId)
#
# self.assertGreaterEqual(len(mL), 1)
# ----
logger.info("Missed searches (%d) %r", len(missL), missL)
def testSubStructureSearchScreenedFiltered(self):
myKwargs = {
"cachePath": self.__cachePath,
"useCache": True,
"fpTypeList": self.__fpTypeList,
"ccFileNamePrefix": "cc-filtered",
"oeFileNamePrefix": "oe-filtered",
"molBuildType": "oe-iso-smiles",
"limitPerceptions": False,
}
oeioU = OeIoUtils()
oemp = OeMoleculeProvider(**myKwargs)
ok = oemp.testCache()
ccmP = ChemCompIndexProvider(**myKwargs)
ccIdxD = ccmP.getIndex()
ok = ccmP.testCache(minCount=self.__minCount)
self.assertTrue(ok)
oesU = OeSearchUtils(oemp,
screenType=self.__screenType,
numProc=self.__numProc)
numMols = 5000
missL = []
for ccId, ccD in list(ccIdxD.items())[:numMols]:
# ----
startTime = time.time()
if "oe-smiles" not in ccD:
continue
logger.info("Search %s %r", ccId, ccD["oe-smiles"])
oeQMol = oeioU.smartsToQmol(ccD["oe-smiles"])
retStatus, mL = oesU.searchSubStructureScreened(oeQMol,
maxMatches=100)
logger.info("%s (status=%r)match length %d in (%.4f seconds)",
ccId, retStatus, len(mL),
time.time() - startTime)
if not self.__resultContains(ccId, mL):
missL.append(ccId)
# self.assertGreaterEqual(len(mL), 1)
# ----
logger.info("Missed searches (%d) %r", len(missL), missL)
