Chemical Data Processing Library C++ API - Version 1.1.1
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#include <MMFF94AtomTyper.hpp>
Public Types | |
typedef std::shared_ptr< MMFF94AtomTyper > | SharedPointer |
Public Member Functions | |
MMFF94AtomTyper () | |
MMFF94AtomTyper (const Chem::MolecularGraph &molgraph, Util::SArray &sym_types, Util::UIArray &num_types, bool strict) | |
void | setSymbolicAtomTypePatternTable (const MMFF94SymbolicAtomTypePatternTable::SharedPointer &table) |
void | setAromaticAtomTypeDefinitionTable (const MMFF94AromaticAtomTypeDefinitionTable::SharedPointer &table) |
void | setHeavyToHydrogenAtomTypeMap (const MMFF94HeavyToHydrogenAtomTypeMap::SharedPointer &map) |
void | setSymbolicToNumericAtomTypeMap (const MMFF94SymbolicToNumericAtomTypeMap::SharedPointer &map) |
void | setAtomTypePropertyTable (const MMFF94AtomTypePropertyTable::SharedPointer &table) |
void | setAromaticRingSetFunction (const MMFF94RingSetFunction &func) |
void | perceiveTypes (const Chem::MolecularGraph &molgraph, Util::SArray &sym_types, Util::UIArray &num_types, bool strict) |
typedef std::shared_ptr<MMFF94AtomTyper> CDPL::ForceField::MMFF94AtomTyper::SharedPointer |
CDPL::ForceField::MMFF94AtomTyper::MMFF94AtomTyper | ( | ) |
CDPL::ForceField::MMFF94AtomTyper::MMFF94AtomTyper | ( | const Chem::MolecularGraph & | molgraph, |
Util::SArray & | sym_types, | ||
Util::UIArray & | num_types, | ||
bool | strict | ||
) |
void CDPL::ForceField::MMFF94AtomTyper::setSymbolicAtomTypePatternTable | ( | const MMFF94SymbolicAtomTypePatternTable::SharedPointer & | table | ) |
void CDPL::ForceField::MMFF94AtomTyper::setAromaticAtomTypeDefinitionTable | ( | const MMFF94AromaticAtomTypeDefinitionTable::SharedPointer & | table | ) |
void CDPL::ForceField::MMFF94AtomTyper::setHeavyToHydrogenAtomTypeMap | ( | const MMFF94HeavyToHydrogenAtomTypeMap::SharedPointer & | map | ) |
void CDPL::ForceField::MMFF94AtomTyper::setSymbolicToNumericAtomTypeMap | ( | const MMFF94SymbolicToNumericAtomTypeMap::SharedPointer & | map | ) |
void CDPL::ForceField::MMFF94AtomTyper::setAtomTypePropertyTable | ( | const MMFF94AtomTypePropertyTable::SharedPointer & | table | ) |
void CDPL::ForceField::MMFF94AtomTyper::setAromaticRingSetFunction | ( | const MMFF94RingSetFunction & | func | ) |
void CDPL::ForceField::MMFF94AtomTyper::perceiveTypes | ( | const Chem::MolecularGraph & | molgraph, |
Util::SArray & | sym_types, | ||
Util::UIArray & | num_types, | ||
bool | strict | ||
) |