Chemical Data Processing Library C++ API - Version 1.1.1
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Declaration of functions that operate on Chem::Molecule instances. More...
#include <cstddef>
#include "CDPL/Chem/APIPrefix.hpp"
#include "CDPL/Chem/AtomPredicate.hpp"
#include "CDPL/Chem/Atom3DCoordinatesFunction.hpp"
Go to the source code of this file.
Namespaces | |
CDPL | |
The namespace of the Chemical Data Processing Library. | |
CDPL::Chem | |
Contains classes and functions related to chemistry. | |
Functions | |
CDPL_CHEM_API bool | CDPL::Chem::makeHydrogenDeplete (Molecule &mol, bool corr_impl_h_count=true) |
Removes all explicit hydrogen atoms from the molecule mol. More... | |
CDPL_CHEM_API bool | CDPL::Chem::makeOrdinaryHydrogenDeplete (Molecule &mol, unsigned int flags, bool corr_impl_h_count=true) |
Removes all explicit ordinary hydrogen atoms from the molecule mol. More... | |
CDPL_CHEM_API bool | CDPL::Chem::makeHydrogenComplete (Molecule &mol, bool corr_impl_h_count=true) |
Converts all implicit hydrogens of the molecule mol to explicit hydrogen atoms. More... | |
CDPL_CHEM_API void | CDPL::Chem::connectAtoms (Molecule &mol, double dist_tol=0.3, std::size_t atom_idx_offs=0) |
CDPL_CHEM_API void | CDPL::Chem::connectAtoms (Molecule &mol, const Atom3DCoordinatesFunction &coords_func, double dist_tol=0.3, std::size_t atom_idx_offs=0) |
CDPL_CHEM_API void | CDPL::Chem::removeAtomsIf (Molecule &mol, const AtomPredicate &pred) |
CDPL_CHEM_API void | CDPL::Chem::removeAtomsIfNot (Molecule &mol, const AtomPredicate &pred) |
Declaration of functions that operate on Chem::Molecule instances.