Searched defs:atomSymbols (Results 1 – 8 of 8) sorted by relevance
| /dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/ChemTransforms/ |
| H A D | MolFragmenter.h | 113 std::vector<std::string> atomSymbols; member
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| /dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/SmilesParse/ |
| H A D | SmilesWrite.cpp | 299 const std::vector<std::string> *atomSymbols = nullptr, in FragmentSmilesConstruct()
608 const std::vector<std::string> *atomSymbols, in MolFragmentToSmiles()
777 const std::vector<std::string> *atomSymbols, in MolFragmentToCXSmiles()
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| /dports/science/cdk/cdk-cdk-2.3/tool/group/src/main/java/org/openscience/cdk/group/ |
| H A D | AtomRefinable.java | 197 List<String> atomSymbols = new ArrayList<String>(cellMap.keySet()); in getInitialPartition() local
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| /dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/ |
| H A D | new_canon.cpp | 469 const std::vector<std::string> *atomSymbols, in initFragmentCanonAtoms()
640 const std::vector<std::string> *atomSymbols, in rankFragmentAtoms()
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| H A D | FindStereo.cpp | 324 std::vector<std::string> atomSymbols(mol.getNumAtoms()); in findPotentialStereo() local
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| /dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/Wrap/ |
| H A D | rdmolfiles.cpp | 292 python::object atomSymbols, python::object bondSymbols, in MolFragmentToSmilesHelper()
331 python::object atomSymbols, bool breakTies = true, in CanonicalRankAtomsInFragment()
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| /dports/science/gabedit/GabeditSrc251_300720/src/Utils/ |
| H A D | UtilsVASP.c | 1142 gint read_geometry_vasp_xml_file(gchar* fileName, gint numgeom, gchar** atomSymbols[], gdouble* pos… in read_geometry_vasp_xml_file()
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| /dports/science/gabedit/GabeditSrc251_300720/src/Crystallography/ |
| H A D | Crystallo.c | 699 gint crystalloBuildTablesSymbolsXYZ(GList* atoms, gchar** atomSymbols[], gdouble* positions[]) in crystalloBuildTablesSymbolsXYZ()
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