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Searched defs:symmetry_classes (Results 1 – 10 of 10) sorted by relevance

/dports/science/openbabel/openbabel-3.1.1/test/
H A Dstereotest.cpp93 std::vector<unsigned int> symmetry_classes; in doStereoPerception() local
121 std::vector<unsigned int> symmetry_classes; in doStereoPerception2() local
189 std::vector<unsigned int> symmetry_classes; in doStereoPerception3() local
H A Dgraphsymtest.cpp101 std::vector<unsigned int> symmetry_classes; in countGraphSymClassesTest() local
/dports/science/openbabel/openbabel-3.1.1/src/
H A Dgraphsym.cpp495 …GraphSymPrivate::ExtendInvariants(std::vector<std::pair<OBAtom*, unsigned int> > &symmetry_classes) in ExtendInvariants()
559 std::vector<std::pair<OBAtom*, unsigned int> > symmetry_classes; in CalculateSymmetry() local
598 int OBGraphSym::GetSymmetry(std::vector<unsigned int> &symmetry_classes) in GetSymmetry()
628 std::vector<std::pair<OBAtom*, unsigned int> > symmetry_classes; in Iterate() local
H A Dcanon.cpp171 …oceneBonds(std::vector<OBBond*> &bonds, OBMol *mol, const std::vector<unsigned int> &symmetry_clas… in findMetalloceneBonds()
709 const std::vector<unsigned int> &symmetry_classes; member
1632 void CanonicalLabels(OBMol *mol, const std::vector<unsigned int> &symmetry_classes, in CanonicalLabels()
/dports/science/openbabel/openbabel-3.1.1/src/ops/
H A Dcanonical.cpp52 std::vector<unsigned int> symmetry_classes; in Do() local
/dports/science/molsketch/Molsketch-0.7.2/obabeliface/
H A Dobabeliface.cpp229 void getSymmetryClasses(const Molecule* molecule, std::vector<unsigned int>& symmetry_classes) in getSymmetryClasses()
246 std::vector<unsigned int> symmetry_classes; in chiralAtoms() local
/dports/science/openbabel/openbabel-3.1.1/src/formats/
H A Dsmilesformat.cpp2682 vector<unsigned int> &symmetry_classes, in GetSmilesElement()
2939 vector<unsigned int> &symmetry_classes) in GetTetrahedralStereo()
2991 vector<unsigned int> &symmetry_classes) in GetSquarePlanarStereo()
3395 vector<unsigned int> &symmetry_classes, in ToCansmilesString()
3590 vector<unsigned int> &symmetry_classes, in StandardLabels()
3615 vector<unsigned int> &symmetry_classes, in RandomLabels()
3809 vector<unsigned int> symmetry_classes, canonical_order; in CreateFragCansmiString() local
/dports/science/openbabel/openbabel-3.1.1/src/stereo/
H A Dperception.cpp485 bool ApplyRule1(const Type &currentPara, const std::vector<unsigned int> &symmetry_classes, in ApplyRule1()
601 …void StartRule1(const std::vector<unsigned int> &symmetry_classes, const std::vector<StereoRing> &… in StartRule1()
1856 std::vector<unsigned int> symmetry_classes = FindSymmetry(mol); in StereoFrom0D() local
2078 std::vector<unsigned int> symmetry_classes = FindSymmetry(mol); in StereoFrom3D() local
2360 std::vector<unsigned int> symmetry_classes = FindSymmetry(mol); in StereoFrom2D() local
/dports/science/openbabel/openbabel-3.1.1/src/depict/
H A Ddepict.cpp276 std::vector<unsigned int> symmetry_classes; in GetAtomSymClass() local
/dports/science/openbabel/openbabel-3.1.1/scripts/R/examples/openbabelR/src/
H A Dopenbabel-R.cpp20994 SWIGEXPORT SEXP R_swig_OBGraphSym_GetSymmetry ( SEXP self, SEXP symmetry_classes, SEXP s_swig_copy)… in R_swig_OBGraphSym_GetSymmetry()
21279 R_swig_FindAutomorphisms__SWIG_0 ( SEXP mol, SEXP aut, SEXP symmetry_classes, SEXP mask, SEXP maxMe… in R_swig_FindAutomorphisms__SWIG_0()
21311 SWIGEXPORT SEXP R_swig_FindAutomorphisms__SWIG_1 ( SEXP mol, SEXP aut, SEXP symmetry_classes, SEXP … in R_swig_FindAutomorphisms__SWIG_1()
21341 SWIGEXPORT SEXP R_swig_FindAutomorphisms__SWIG_2 ( SEXP mol, SEXP aut, SEXP symmetry_classes, SEXP … in R_swig_FindAutomorphisms__SWIG_2()
21430 SWIGEXPORT SEXP R_swig_FindAutomorphisms__SWIG_6 ( SEXP functor, SEXP mol, SEXP symmetry_classes, S… in R_swig_FindAutomorphisms__SWIG_6()
21456 SWIGEXPORT SEXP R_swig_FindAutomorphisms__SWIG_7 ( SEXP functor, SEXP mol, SEXP symmetry_classes) { in R_swig_FindAutomorphisms__SWIG_7()
21758 R_swig_CanonicalLabels__SWIG_0 ( SEXP mol, SEXP symmetry_classes, SEXP canonical_labels, SEXP mask,… in R_swig_CanonicalLabels__SWIG_0()
21788 R_swig_CanonicalLabels__SWIG_1 ( SEXP mol, SEXP symmetry_classes, SEXP canonical_labels, SEXP mask,… in R_swig_CanonicalLabels__SWIG_1()
21816 SWIGEXPORT SEXP R_swig_CanonicalLabels__SWIG_2 ( SEXP mol, SEXP symmetry_classes, SEXP canonical_la… in R_swig_CanonicalLabels__SWIG_2()
21844 SWIGEXPORT SEXP R_swig_CanonicalLabels__SWIG_3 ( SEXP mol, SEXP symmetry_classes, SEXP canonical_la… in R_swig_CanonicalLabels__SWIG_3()