Chemical Data Processing Library C++ API - Version 1.1.1
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#include <MMFF94BondTyper.hpp>
Public Member Functions | |
MMFF94BondTyper () | |
MMFF94BondTyper (const Chem::MolecularGraph &molgraph, Util::UIArray &types, bool strict) | |
void | setAtomTypePropertyTable (const MMFF94AtomTypePropertyTable::SharedPointer &table) |
void | setAromaticRingSetFunction (const MMFF94RingSetFunction &func) |
void | setAtomTypeFunction (const MMFF94NumericAtomTypeFunction &func) |
void | perceiveTypes (const Chem::MolecularGraph &molgraph, Util::UIArray &types, bool strict) |
Determines MMFF94 bond type indicies for the bonds of a molecular graph. More... | |
CDPL::ForceField::MMFF94BondTyper::MMFF94BondTyper | ( | ) |
CDPL::ForceField::MMFF94BondTyper::MMFF94BondTyper | ( | const Chem::MolecularGraph & | molgraph, |
Util::UIArray & | types, | ||
bool | strict | ||
) |
void CDPL::ForceField::MMFF94BondTyper::setAtomTypePropertyTable | ( | const MMFF94AtomTypePropertyTable::SharedPointer & | table | ) |
void CDPL::ForceField::MMFF94BondTyper::setAromaticRingSetFunction | ( | const MMFF94RingSetFunction & | func | ) |
void CDPL::ForceField::MMFF94BondTyper::setAtomTypeFunction | ( | const MMFF94NumericAtomTypeFunction & | func | ) |
void CDPL::ForceField::MMFF94BondTyper::perceiveTypes | ( | const Chem::MolecularGraph & | molgraph, |
Util::UIArray & | types, | ||
bool | strict | ||
) |
Determines MMFF94 bond type indicies for the bonds of a molecular graph.
Specifically, an nonstandard bond type index of "1" is assigned whenever a single bond (formal bond order 1) is found a) between non-aromatic atoms i and j of types I and J for which "sbmb" entries in of "1" appear in the "MMFFPROP.PAR" file or b) between aromatic atoms belonging to different aromatic rings (as in the case of the central C-C bond in biphenyl).
molgraph | The molecular graph for which to assign bond type indices |
types | The output array storing the determined bond type indices. |
strict | If true , strict parameterization will be peformed that might fail. |