Searched defs:numConformers (Results 1 – 6 of 6) sorted by relevance
| /dports/science/openbabel/openbabel-3.1.1/src/formats/ |
| H A D | xsfformat.cpp | 171 int numConformers = atomPositions.size() / natom; in ReadMolecule() local
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| H A D | abinitformat.cpp | 223 int numConformers = atomPositions.size() / natom; in ReadMolecule() local
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| /dports/science/openbabel/openbabel-3.1.1/src/ops/ |
| H A D | conformer.cpp | 118 int numConformers = 30; in Do() local
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| /dports/science/openbabel/openbabel-3.1.1/include/openbabel/ |
| H A D | conformersearch.h | 291 void SetNumConformers(int numConformers) { m_numConformers = numConformers; } in SetNumConformers()
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| /dports/science/openbabel/openbabel-3.1.1/src/ |
| H A D | conformersearch.cpp | 332 …bool OBConformerSearch::Setup(const OBMol &mol, int numConformers, int numChildren, int mutability… in Setup()
464 int numConformers = m_rotorKeys.size(); in NextGeneration() local
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| /dports/science/openbabel/openbabel-3.1.1/scripts/R/examples/openbabelR/src/ |
| H A D | openbabel-R.cpp | 26984 R_swig_OBConformerSearch_Setup__SWIG_0 ( SEXP self, SEXP mol, SEXP numConformers, SEXP numChildren,… in R_swig_OBConformerSearch_Setup__SWIG_0()
27001 R_swig_OBConformerSearch_Setup__SWIG_1 ( SEXP self, SEXP mol, SEXP numConformers, SEXP numChildren,… in R_swig_OBConformerSearch_Setup__SWIG_1()
27017 R_swig_OBConformerSearch_Setup__SWIG_2 ( SEXP self, SEXP mol, SEXP numConformers, SEXP numChildren,… in R_swig_OBConformerSearch_Setup__SWIG_2()
27031 SWIGEXPORT SEXP R_swig_OBConformerSearch_Setup__SWIG_3 ( SEXP self, SEXP mol, SEXP numConformers, S… in R_swig_OBConformerSearch_Setup__SWIG_3()
27058 SWIGEXPORT SEXP R_swig_OBConformerSearch_SetNumConformers ( SEXP self, SEXP numConformers) { in R_swig_OBConformerSearch_SetNumConformers()
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