addBond(IAtom atmA, IAtom atmB, RingClosure nRc, BondType bndTyp) | denoptim.molecularmodeling.ChemicalObjectModel | |
allRCACombs | denoptim.molecularmodeling.ChemicalObjectModel | private |
atmOveralScore | denoptim.molecularmodeling.ChemicalObjectModel | private |
attractors | denoptim.molecularmodeling.ChemicalObjectModel | private |
attToAtmID | denoptim.molecularmodeling.ChemicalObjectModel | private |
ChemicalObjectModel() | denoptim.molecularmodeling.ChemicalObjectModel | |
ChemicalObjectModel(DGraph molGraph, IAtomContainer fmol, TinkerMolecule tmol, String molName, ArrayList< ObjectPair > rotatableBnds, ArrayList< RingClosingAttractor > attractors, Map< RingClosingAttractor, Integer > attToAtmID, ArrayList< Set< ObjectPair > > allRCACombs, ArrayList< RingClosure > ringClosures, ArrayList< Integer > oldToNewOrder, ArrayList< Integer > newToOldOrder, Logger logger) | denoptim.molecularmodeling.ChemicalObjectModel | |
ChemicalObjectModel(DGraph molGraph, IAtomContainer fmol, TinkerMolecule tmol, String molName, ArrayList< ObjectPair > rotatableBnds, ArrayList< Integer > oldToNewOrder, ArrayList< Integer > newToOldOrder, Logger logger) | denoptim.molecularmodeling.ChemicalObjectModel | |
convertRingsToRCACombinations() | denoptim.molecularmodeling.ChemicalObjectModel | private |
deepcopy() | denoptim.molecularmodeling.ChemicalObjectModel | |
findAttractors() | denoptim.molecularmodeling.ChemicalObjectModel | private |
fmol | denoptim.molecularmodeling.ChemicalObjectModel | private |
getAtmIdOfRCA(RingClosingAttractor rca) | denoptim.molecularmodeling.ChemicalObjectModel | |
getAtomOverlapScore() | denoptim.molecularmodeling.ChemicalObjectModel | |
getAttractor(int i) | denoptim.molecularmodeling.ChemicalObjectModel | |
getAttractorsList() | denoptim.molecularmodeling.ChemicalObjectModel | |
getGraph() | denoptim.molecularmodeling.ChemicalObjectModel | |
getIAtomContainer() | denoptim.molecularmodeling.ChemicalObjectModel | |
getName() | denoptim.molecularmodeling.ChemicalObjectModel | |
getNewRingClosures() | denoptim.molecularmodeling.ChemicalObjectModel | |
getNewRingClosuresQuality() | denoptim.molecularmodeling.ChemicalObjectModel | |
getNewToOldOrder() | denoptim.molecularmodeling.ChemicalObjectModel | |
getNumberRotatableBonds() | denoptim.molecularmodeling.ChemicalObjectModel | |
getOldToNewOrder() | denoptim.molecularmodeling.ChemicalObjectModel | |
getRCACombinations() | denoptim.molecularmodeling.ChemicalObjectModel | |
getRotatableBonds() | denoptim.molecularmodeling.ChemicalObjectModel | |
getTinkerMolecule() | denoptim.molecularmodeling.ChemicalObjectModel | |
getTnkAtmIdOfRCA(RingClosingAttractor rca) | denoptim.molecularmodeling.ChemicalObjectModel | |
logger | denoptim.molecularmodeling.ChemicalObjectModel | private |
molGraph | denoptim.molecularmodeling.ChemicalObjectModel | private |
molName | denoptim.molecularmodeling.ChemicalObjectModel | private |
newRingClosures | denoptim.molecularmodeling.ChemicalObjectModel | private |
newToOldOrder | denoptim.molecularmodeling.ChemicalObjectModel | private |
oldToNewOrder | denoptim.molecularmodeling.ChemicalObjectModel | private |
overalRCScore | denoptim.molecularmodeling.ChemicalObjectModel | private |
purgeListRotatableBonds() | denoptim.molecularmodeling.ChemicalObjectModel | |
rotatableBnds | denoptim.molecularmodeling.ChemicalObjectModel | private |
tmol | denoptim.molecularmodeling.ChemicalObjectModel | private |
updateXYZFromINT() | denoptim.molecularmodeling.ChemicalObjectModel | |