Searched refs:RGroupDecompositionHelper (Results 1 – 1 of 1) sorted by relevance
| /dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/RGroupDecomposition/Wrap/ |
| H A D | rdRGroupComposition.cpp | 54 class RGroupDecompositionHelper { class
58 ~RGroupDecompositionHelper() { delete decomp; } in ~RGroupDecompositionHelper()
60 RGroupDecompositionHelper(python::object cores, in RGroupDecompositionHelper() function in RDKit::RGroupDecompositionHelper
147 RGroupDecompositionHelper decomp(cores, options); in RGroupDecomp()
317 python::class_<RDKit::RGroupDecompositionHelper, boost::noncopyable>( in wrap()
325 .def("Add", &RGroupDecompositionHelper::Add) in wrap()
326 .def("Process", &RGroupDecompositionHelper::Process, in wrap()
329 .def("ProcessAndScore", &RGroupDecompositionHelper::ProcessAndScore, in wrap()
332 .def("GetRGroupLabels", &RGroupDecompositionHelper::GetRGroupLabels, in wrap()
335 .def("GetRGroupsAsRows", &RGroupDecompositionHelper::GetRGroupsAsRows, in wrap()
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