Searched refs:stereoBonds (Results 1 – 6 of 6) sorted by relevance
/dports/science/cdk/cdk-cdk-2.3/legacy/src/main/java/org/openscience/cdk/smiles/smarts/parser/ |
H A D | SmartsQueryVisitor.java | 124 private List<IBond> stereoBonds = new ArrayList<IBond>(); field in SmartsQueryVisitor 346 for (IBond bond : stereoBonds) in findStereoBond() 511 stereoBonds.add(bond); in visit() 515 stereoBonds.add(bond); in visit() 519 stereoBonds.add(bond); in visit() 523 stereoBonds.add(bond); in visit()
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/dports/science/opsin/dan2097-opsin-9b25f7546b67/opsin-core/src/main/java/uk/ac/cam/ch/wwmm/opsin/ |
H A D | StereoAnalyser.java | 616 List<StereoBond> stereoBonds = new ArrayList<StereoBond>(); in findStereoBonds() local 633 stereoBonds.add(new StereoBond(bond)); in findStereoBonds() 638 return stereoBonds; in findStereoBonds()
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H A D | StructureBuilder.java | 2358 List<StereoBond> stereoBonds = stereoAnalyser.findStereoBonds(); in processStereochemistry() local 2359 for (StereoBond stereoBond : stereoBonds) { in processStereochemistry()
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/dports/science/openbabel/openbabel-3.1.1/include/openbabel/ |
H A D | mcdlutil.h | 89 …id implementAtomStereo(std::vector<int>& iA1, std::vector<int>& iA2, std::vector<int>& stereoBonds,
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/dports/science/openbabel/openbabel-3.1.1/src/formats/ |
H A D | MCDLformat.cpp | 998 std::vector <int> stereoBonds(MAXBONDS); in setMCDL() local 1008 stereoBonds[i]=0; in setMCDL() 1333 …for (i=0; i<bcount; i++) if (bondOrders[i] == 1) stereoBonds[i]=-1; //flags for bonds, which might… in setMCDL() 1334 implementAtomStereo(iA1,iA2,stereoBonds,rx,ry,acount,bcount,astereo); in setMCDL() 1349 if (stereoBonds[i] == 1) flags=OB_WEDGE_BOND; else in setMCDL() 1350 if (stereoBonds[i] == 2) flags=OB_HASH_BOND; in setMCDL()
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/dports/science/openbabel/openbabel-3.1.1/src/ |
H A D | mcdlutil.cpp | 6923 …SimpleMolecule & sm, std::vector<int>& iA1, std::vector<int>& iA2, std::vector<int>& stereoBonds) { in setUpDownBonds() argument 6926 for (i=0; i<sm.nBonds(); i++) if (stereoBonds[i] == -1) { in setUpDownBonds() 6939 if (k == parity) stereoBonds[i]=2; else stereoBonds[i]=1; in setUpDownBonds() 6946 …Stereo(std::vector<int>& iA1, std::vector<int>& iA2, std::vector<int>& stereoBonds, const std::vec… in implementAtomStereo() argument 6989 setUpDownBonds(atn,1,sm,iA1,iA2,stereoBonds); in implementAtomStereo() 6991 setUpDownBonds(atn,2,sm,iA1,iA2,stereoBonds); in implementAtomStereo() 7001 …tn,(byte)1)*/setUpDownBonds(atn,1,sm,iA1,iA2,stereoBonds); else setUpDownBonds(atn,2,sm,iA1,iA2,st… in implementAtomStereo() 7003 …tn,(byte)1)*/setUpDownBonds(atn,1,sm,iA1,iA2,stereoBonds); else setUpDownBonds(atn,2,sm,iA1,iA2,st… in implementAtomStereo()
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