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()