def testSdfMCSAlignAtomMap(self):
"""Test case - match test with return of atom maps for foreign SDF with a CC definition"""
self.__lfh.write(
"\nStarting OeAlignDepictTests testSdfMCSAlignAtomMap\n")
try:
extPairTup = (os.path.join(self.__datadir, "ATP.sdf"),
os.path.join(self.__datadir, "ATP.cif"))
refPath = extPairTup[0]
fitId = extPairTup[1]
fitPath = extPairTup[1]
oed = OeDepictMCSAlign(verbose=self.__verbose, log=self.__lfh)
# oed.setSearchType(sType='exact')
oed.setSearchType(sType="exact")
#
oed.setRefPath(refPath, type="SDF")
# oed.setFitId(fitId,cachePath=self.__topCachePath)
oed.setFitPath(fitPath, title="ATP")
aML = oed.testAlign(suppressHydrogens=False,
unique=False,
minFrac=0.9)
if len(aML) > 0:
self.__lfh.write("Match suceeded for: %s %s\n" %
(refPath, fitId))
for ii, aM in enumerate(aML):
self.__lfh.write("Mapping: %4d %s\n" % (ii, aM))
else:
self.__lfh.write("Match failed for: %s %s\n" %
(refPath, fitId))
except: # noqa: E722 pylint: disable=bare-except
traceback.print_exc(file=self.__lfh)
self.fail()
def testMCSAlignAtomMap(self):
"""Test case - match test with return of atom maps"""
self.__lfh.write("\nStarting OeAlignDepictTests testMCSAlignAtomMap\n")
try:
pairIdList = self.__readPairList(fn=self.__rnaPairFile)
oed = OeDepictMCSAlign(verbose=self.__verbose, log=self.__lfh)
for refId, fitId in pairIdList:
oed.setRefId(refId, cachePath=self.__topCachePath)
oed.setFitId(fitId, cachePath=self.__topCachePath)
aML = oed.testAlign()
if len(aML) > 0:
self.__lfh.write("Match suceeded for: %s %s\n" %
(refId, fitId))
else:
self.__lfh.write("Match failed for: %s %s\n" %
(refId, fitId))
except: # noqa: E722 pylint: disable=bare-except
traceback.print_exc(file=self.__lfh)
self.fail()