| /dports/science/openbabel/openbabel-3.1.1/src/ |
| H A D | graphsym.cpp | 64 void print_sym_classes(const std::string &label, const std::vector<std::pair<OpenBabel::OBAtom*, un… in print_sym_classes()
125 …inline bool ComparePairFirst(const std::pair<OBAtom*,unsigned int> &a,const std::pair<OBAtom*,unsi… in ComparePairFirst()
130 …inline bool ComparePairSecond(const std::pair<OBAtom*,unsigned int> &a,const std::pair<OBAtom*,uns… in ComparePairSecond()
345 void OBGraphSymPrivate::CreateNewClassVector(std::vector<std::pair<OBAtom*,unsigned int> > &vp1, in CreateNewClassVector()
399 …void OBGraphSymPrivate::CreateNewClassVector(OBMol *mol, std::vector<std::pair<OBAtom*,unsigned in… in CreateNewClassVector()
461 void OBGraphSymPrivate::CountAndRenumberClasses(std::vector<std::pair<OBAtom*,unsigned int> > &vp, in CountAndRenumberClasses()
495 …int OBGraphSymPrivate::ExtendInvariants(std::vector<std::pair<OBAtom*, unsigned int> > &symmetry_c… in ExtendInvariants()
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| H A D | generic.cpp | 967 void OBAngle::SetAtoms(triple<OBAtom*,OBAtom*,OBAtom*> &atoms) in SetAtoms()
1266 bool OBTorsion::AddTorsion(quad<OBAtom*,OBAtom*,OBAtom*,OBAtom*> &atoms) in AddTorsion()
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| H A D | mol.cpp | 204 bool SortAtomZ(const pair<OBAtom*,double> &a, const pair<OBAtom*,double> &b) in SortAtomZ()
678 …static bool OBComparePairSecond(const pair<OBAtom*,unsigned int> &a,const pair<OBAtom*,unsigned in… in OBComparePairSecond()
683 …static bool OBComparePairFirst(const pair<OBAtom*,unsigned int> &a,const pair<OBAtom*,unsigned int… in OBComparePairFirst()
689 static void ClassCount(vector<pair<OBAtom*,unsigned int> > &vp,unsigned int &count) in ClassCount()
744 …static void CreateNewClassVector(vector<pair<OBAtom*,unsigned int> > &vp1,vector<pair<OBAtom*,unsi… in CreateNewClassVector()
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| H A D | atom.cpp | 116 OBAtom::OBAtom() in OBAtom() function in OpenBabel::OBAtom
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| /dports/science/openbabel/openbabel-3.1.1/include/openbabel/ |
| H A D | graphsym.h | 36 class OBAtom; variable
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| H A D | reactionfacade.h | 26 class OBAtom; variable
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| H A D | internalcoord.h | 34 class OBAtom; variable
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| H A D | builder.h | 35 class OBAtom; variable
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| H A D | molchrg.h | 31 class OBAtom; variable
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| H A D | chains.h | 33 class OBAtom; variable
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| H A D | ring.h | 35 class OBAtom; variable
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| H A D | data.h | 35 class OBAtom; variable
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| H A D | bond.h | 36 class OBAtom; variable
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| H A D | obiter.h | 34 class OBAtom; variable
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| H A D | mol.h | 53 class OBAtom; variable
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| H A D | parsmart.h | 35 class OBAtom; variable
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| H A D | residue.h | 41 class OBAtom; variable
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| H A D | generic.h | 38 class OBAtom; variable
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| /dports/science/openbabel/openbabel-3.1.1/scripts/php/ |
| H A D | baphpel.php | 434 public function __construct($OBAtom) {
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| /dports/science/openbabel/openbabel-3.1.1/scripts/python/openbabel/ |
| H A D | pybel.py | 729 def __init__(self, OBAtom): argument
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| H A D | openbabel.py | 2454 class OBAtom(OBBase): class
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| /dports/science/openbabel/openbabel-3.1.1/src/formats/ |
| H A D | mdlformat.cpp | 1802 void MDLFormat::GetParity(OBMol& mol, map<OBAtom*, MDLFormat::Parity> &parity) in GetParity()
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