#include <MMFF94AromaticAtomTypeDefinitionTable.hpp>
◆ Entry()
CDPL::ForceField::MMFF94AromaticAtomTypeDefinitionTable::Entry::Entry |
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const std::string & |
old_type, |
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const std::string & |
aro_type, |
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unsigned int |
atomic_no, |
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std::size_t |
ring_size, |
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std::size_t |
het_atom_dist, |
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bool |
im_cation, |
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bool |
n5_anion |
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◆ getOldAtomType()
const std::string& CDPL::ForceField::MMFF94AromaticAtomTypeDefinitionTable::Entry::getOldAtomType |
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const |
◆ getAromAtomType()
const std::string& CDPL::ForceField::MMFF94AromaticAtomTypeDefinitionTable::Entry::getAromAtomType |
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const |
◆ getAtomicNumber()
unsigned int CDPL::ForceField::MMFF94AromaticAtomTypeDefinitionTable::Entry::getAtomicNumber |
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const |
◆ getRingSize()
std::size_t CDPL::ForceField::MMFF94AromaticAtomTypeDefinitionTable::Entry::getRingSize |
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const |
◆ getHeteroAtomDistance()
std::size_t CDPL::ForceField::MMFF94AromaticAtomTypeDefinitionTable::Entry::getHeteroAtomDistance |
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const |
◆ isImidazoliumCation()
bool CDPL::ForceField::MMFF94AromaticAtomTypeDefinitionTable::Entry::isImidazoliumCation |
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const |
◆ isN5RingAnion()
bool CDPL::ForceField::MMFF94AromaticAtomTypeDefinitionTable::Entry::isN5RingAnion |
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const |
The documentation for this class was generated from the following file: