:leaves: SiNGA (Simulation of Natural Systems using Graph Automata) is an open-source library containing tools especially for structural bioinformatics and systems biology.
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connecting backbone peptides throws NoSuchElementException when backbone atoms are missing #22
when backbone atoms are missing, connecting the backbone fails
java.util.NoSuchElementException at java.util.Optional.orElseThrow(Optional.java:290) at de.bioforscher.chemistry.physical.proteins.Residue.getAtomByName(Residue.java:142) at de.bioforscher.chemistry.physical.proteins.Residue.getBackboneCarbon(Residue.java:169) at de.bioforscher.chemistry.physical.proteins.Chain.connectPeptideBonds(Chain.java:88) at de.bioforscher.chemistry.physical.proteins.Chain.connectChainBackbone(Chain.java:71) at de.bioforscher.chemistry.parser.pdb.StructureAssembler.lambda$assembleStructure$1(StructureAssembler.java:101) at java.util.ArrayList.forEach(ArrayList.java:1249) at de.bioforscher.chemistry.parser.pdb.StructureAssembler.assembleStructure(StructureAssembler.java:99) at de.bioforscher.chemistry.parser.pdb.PDBParserService.parsePDBFile(PDBParserService.java:34) at de.bioforscher.chemistry.algorithms.superimposition.SubStructureSuperimposerTest.setUp(SubStructureSuperimposerTest.java:27)
java.util.NoSuchElementException at java.util.Optional.orElseThrow(Optional.java:290) at de.bioforscher.chemistry.physical.proteins.Residue.getAtomByName(Residue.java:142) at de.bioforscher.chemistry.physical.proteins.Residue.getBackboneCarbon(Residue.java:169) at de.bioforscher.chemistry.physical.proteins.Chain.connectPeptideBonds(Chain.java:88) at de.bioforscher.chemistry.physical.proteins.Chain.connectChainBackbone(Chain.java:71) at de.bioforscher.chemistry.parser.pdb.StructureAssembler.lambda$assembleStructure$1(StructureAssembler.java:101) at java.util.ArrayList.forEach(ArrayList.java:1249) at de.bioforscher.chemistry.parser.pdb.StructureAssembler.assembleStructure(StructureAssembler.java:99) at de.bioforscher.chemistry.parser.pdb.PDBParserService.parsePDBFile(PDBParserService.java:34) at de.bioforscher.chemistry.algorithms.superimposition.SubStructureSuperimposerTest.setUp(SubStructureSuperimposerTest.java:27)