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 testMCSAlignPairListDepict(self): """Test case - List view of pairwise MCS alignment using pair id list input""" self.__lfh.write( "\nStarting OeAlignDepictTests testMCSAlignPairListDepict\n") try: oed = OeDepictMCSAlign(verbose=self.__verbose, log=self.__lfh) oed.setPairIdList(self.__pairIdList, cachePath=self.__topCachePath) imageFile = os.path.join(self.__testoutput, "pair-list-example-mcs-alignment.pdf") aML = oed.alignPairList(imagePath=imageFile) if len(aML) > 0: for (rCC, rAt, tCC, tAt) in aML: self.__lfh.write("%5s %-5s %5s %-5s\n" % (rCC, rAt, tCC, tAt)) 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()
def testMCSAlignRnaPairListDepict(self): """Test case - Modified RNA nucleotide alignment with parent nucleotied using pair list input""" self.__lfh.write( "\nStarting OeAlignDepictTests testMCSAlignRnaPairListDepict\n") try: pairIdList = self.__readPairList(fn=self.__rnaPairFile) oed = OeDepictMCSAlign(verbose=self.__verbose, log=self.__lfh) oed.setPairIdList(pairIdList, cachePath=self.__topCachePath) imageFile = os.path.join(self.__testoutput, "rna-modified-pair-alignment.pdf") aML = oed.alignPairList(imagePath=imageFile) if len(aML) > 0: for (rCC, rAt, tCC, tAt) in aML: self.__lfh.write("%5s %-5s %5s %-5s\n" % (rCC, rAt, tCC, tAt)) except: # noqa: E722 pylint: disable=bare-except traceback.print_exc(file=self.__lfh) self.fail()
def testMCSAlignPairDepict(self): """Test case - Simple pairwise MCSS alignment - Each aligned pair output to a separate image file""" self.__lfh.write( "\nStarting OeAlignDepictTests tstMCSalignPairDepict\n") try: oed = OeDepictMCSAlign(verbose=self.__verbose, log=self.__lfh) oed.setRefId(self.__refId, cachePath=self.__topCachePath) for fitId in self.__idList: oed.setFitId(fitId, cachePath=self.__topCachePath) fName = os.path.join( self.__testoutput, "ref-" + self.__refId + "-trg-" + fitId + ".png") aML = oed.alignPair(imagePath=fName) if len(aML) > 0: for (rCC, rAt, tCC, tAt) in aML: self.__lfh.write("%5s %-5s %5s %-5s\n" % (rCC, rAt, tCC, tAt)) except: # noqa: E722 pylint: disable=bare-except traceback.print_exc(file=self.__lfh) self.fail()
def testMCSRelaxAlignPairDepict(self): """Test case - Relaxed pairwise MCSS alignment -""" self.__lfh.write( "\nStarting OeAlignDepictTests testMCSRelaceAlignPairDepict\n") try: oed = OeDepictMCSAlign(verbose=self.__verbose, log=self.__lfh) oed.setSearchType(sType="relaxed") oed.setRefPath(ccPath=os.path.join(self.__examples, "PRDCC_000225.cif"), title="PRD_000225", suppressHydrogens=False) oed.setFitPath(ccPath=os.path.join(self.__examples, "L_LDI_990_.comp.cif"), title="L_LDI_990", suppressHydrogens=False) fName = os.path.join(self.__testoutput, "relaxed-fit.png") aML = oed.alignPair(imagePath=fName) if len(aML) > 0: for (rCC, rAt, tCC, tAt) in aML: self.__lfh.write("%5s %-5s %5s %-5s\n" % (rCC, rAt, tCC, tAt)) except Exception as e: # noqa: F841 pylint: disable=unused-variable traceback.print_exc(file=self.__lfh) self.fail()