Home
last modified time | relevance | path

Searched refs:getMMFFStretchBendParams (Results 1 – 6 of 6) sorted by relevance

/dports/science/rdkit/rdkit-Release_2021_03_5/Code/ForceField/Wrap/
H A DForceField.cpp231 PyObject *PyMMFFMolProperties::getMMFFStretchBendParams( in getMMFFStretchBendParams() function in PyMMFFMolProperties
239 if (mmffMolProperties->getMMFFStretchBendParams( in getMMFFStretchBendParams()
442 &PyMMFFMolProperties::getMMFFStretchBendParams, in BOOST_PYTHON_MODULE()
H A DPyForceField.h108 PyObject *getMMFFStretchBendParams(const RDKit::ROMol &mol,
/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/ForceFieldHelpers/MMFF/
H A DAtomTyper.h147 bool getMMFFStretchBendParams(const ROMol &mol, const unsigned int idx1,
H A DtestMMFFHelpers.cpp814 TEST_ASSERT(mmffMolProperties->getMMFFStretchBendParams( in testMMFFParamGetters()
827 TEST_ASSERT(!(mmffMolProperties->getMMFFStretchBendParams( in testMMFFParamGetters()
H A DBuilder.cpp393 if (mmffMolProperties->getMMFFStretchBendParams( in addStretchBend()
H A DAtomTyper.cpp3735 bool MMFFMolProperties::getMMFFStretchBendParams( in getMMFFStretchBendParams() function in RDKit::MMFF::MMFFMolProperties