Searched defs:conformer (Results 1 – 7 of 7) sorted by relevance
| /dports/science/openbabel/openbabel-3.1.1/src/formats/ |
| H A D | dlpolyformat.cpp | 325 OBConformerData * conformer = new OBConformerData(); in ReadMolecule() local
497 OBConformerData * conformer = new OBConformerData(); in ReadMolecule() local
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| H A D | lpmdformat.cpp | 249 OBConformerData * conformer = new OBConformerData(); in ReadMolecule() local
356 OBConformerData * conformer = (OBConformerData*)mol.GetData(OBGenericDataType::ConformerData); in WriteMolecule() local
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| /dports/science/py-ase/ase-3.22.0/ase/data/ |
| H A D | pubchem.py | 146 def analyze_input(name=None, cid=None, smiles=None, conformer=None, argument
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| /dports/science/rdkit/rdkit-Release_2021_03_5/Code/JavaWrappers/gmwrapper/src-test/org/RDKit/ |
| H A D | WrapperTests.java | 55 Conformer conformer = new Conformer(); in testBasicInstantiation_Conformer() local
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| /dports/science/openbabel/openbabel-3.1.1/src/ |
| H A D | conformersearch.cpp | 58 bool OBStericConformerFilter::IsGood(const OBMol &mol, const RotorKey &key, double *conformer) in IsGood()
737 double *conformer = conformers[0]; in IsGood() local
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| /dports/science/openbabel/openbabel-3.1.1/include/openbabel/ |
| H A D | rotor.h | 328 void Set(double *coordinates, int conformer, int idx) in Set()
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| /dports/science/openbabel/openbabel-3.1.1/scripts/R/examples/openbabelR/src/ |
| H A D | openbabel-R.cpp | 23204 SWIGEXPORT SEXP R_swig_OBRotor_Set__SWIG_2 ( SEXP self, SEXP coordinates, SEXP conformer, SEXP idx)… in R_swig_OBRotor_Set__SWIG_2()
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