Home
last modified time | relevance | path

Searched refs:atomsToFormTripleBondsBetween (Results 1 – 1 of 1) sorted by relevance

/dports/science/opsin/dan2097-opsin-9b25f7546b67/opsin-core/src/main/java/uk/ac/cam/ch/wwmm/opsin/
H A DStructureBuildingMethods.java567 …List<Atom> atomsToFormTripleBondsBetween = new ArrayList<Atom>();//dehydro on a double/aromatic bo… in resolveLocantedFeatures() local
575 atomsToFormTripleBondsBetween.add(a); in resolveLocantedFeatures()
591 addDehydroInducedTripleBonds(atomsToFormTripleBondsBetween); in resolveLocantedFeatures()
774 …private static void addDehydroInducedTripleBonds(List<Atom> atomsToFormTripleBondsBetween) throws … in addDehydroInducedTripleBonds() argument
775 if (atomsToFormTripleBondsBetween.size()>0){ in addDehydroInducedTripleBonds()
776 Set<Atom> atoms = new HashSet<Atom>(atomsToFormTripleBondsBetween); in addDehydroInducedTripleBonds()
777 if (atomsToFormTripleBondsBetween.size() != atoms.size()){ in addDehydroInducedTripleBonds()
781 Atom a = atomsToFormTripleBondsBetween.get(i); in addDehydroInducedTripleBonds()
784 if (atomsToFormTripleBondsBetween.contains(neighbour)){ in addDehydroInducedTripleBonds()
785 atomsToFormTripleBondsBetween.remove(i); in addDehydroInducedTripleBonds()
[all …]