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Chemical Data Processing Library C++ API - Version 1.1.1
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29 #ifndef CDPL_CHEM_MOLECULEFUNCTIONS_HPP
30 #define CDPL_CHEM_MOLECULEFUNCTIONS_HPP
80 double dist_tol = 0.3, std::size_t atom_idx_offs = 0);
88 #endif // CDPL_CHEM_MOLECULEFUNCTIONS_HPP
CDPL_CHEM_API void removeAtomsIf(Fragment &frag, const AtomPredicate &pred)
Definition of the preprocessor macro CDPL_CHEM_API.
#define CDPL_CHEM_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
CDPL_CHEM_API void connectAtoms(Molecule &mol, double dist_tol=0.3, std::size_t atom_idx_offs=0)
Type definition of a generic wrapper class for storing user-defined Chem::Atom 3D-coordinates functio...
Molecule.
Definition: Molecule.hpp:49
std::function< bool(const Chem::Atom &)> AtomPredicate
A generic wrapper class used to store a user-defined atom predicate.
Definition: AtomPredicate.hpp:41
CDPL_CHEM_API bool makeHydrogenComplete(Molecule &mol, bool corr_impl_h_count=true)
Converts all implicit hydrogens of the molecule mol to explicit hydrogen atoms.
Type definition of a generic wrapper class for storing user-defined Chem::Atom predicates.
CDPL_CHEM_API bool makeHydrogenDeplete(Fragment &frag)
Removes all explicit hydrogen atoms from the fragment frag.
CDPL_CHEM_API bool makeOrdinaryHydrogenDeplete(Fragment &frag, unsigned int flags)
Removes all explicit ordinary hydrogen atoms from the fragment frag.
std::function< const Math::Vector3D &(const Chem::Atom &)> Atom3DCoordinatesFunction
A generic wrapper class used to store a user-defined Chem::Atom 3D-coordinates function.
Definition: Atom3DCoordinatesFunction.hpp:43
CDPL_CHEM_API void removeAtomsIfNot(Fragment &frag, const AtomPredicate &pred)
The namespace of the Chemical Data Processing Library.