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Chemical Data Processing Library C++ API - Version 1.1.1
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29 #ifndef CDPL_MOLPROP_ATOMHYDROPHOBICITYCALCULATOR_HPP
30 #define CDPL_MOLPROP_ATOMHYDROPHOBICITYCALCULATOR_HPP
92 typedef std::vector<std::string> StringList;
99 std::string atomDescr;
100 StringList atomEnvData;
105 #endif // CDPL_MOLPROP_ATOMHYDROPHOBICITYCALCULATOR_HPP
AtomHydrophobicityCalculator(const AtomHydrophobicityCalculator &calculator)
Constructs a copy of the AtomHydrophobicityCalculator instance calculator.
SubstructureSearch.
Definition: SubstructureSearch.hpp:64
~AtomHydrophobicityCalculator()
void calculate(const Chem::MolecularGraph &molgraph, Util::DArray &hyd_table)
Perceives the hydrophobicities of the atoms in the molecular graph a\ molgraph.
Atom.
Definition: Atom.hpp:52
MolecularGraph.
Definition: MolecularGraph.hpp:52
Definition of the class CDPL::Util::Array.
AtomHydrophobicityCalculator.
Definition: AtomHydrophobicityCalculator.hpp:51
AtomHydrophobicityCalculator & operator=(const AtomHydrophobicityCalculator &calculator)
Copies the AtomHydrophobicityCalculator instance calculator.
The namespace of the Chemical Data Processing Library.
Definition of the preprocessor macro CDPL_MOLPROP_API.
#define CDPL_MOLPROP_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
AtomHydrophobicityCalculator(const Chem::MolecularGraph &molgraph, Util::DArray &hyd_table)
Perceives the hydrophobicities of the atoms in the molecular graph a\ molgraph.
Definition of the class CDPL::Chem::SubstructureSearch.
AtomHydrophobicityCalculator()
Constructs the AtomHydrophobicityCalculator instance.
Array< double > DArray
An array of double precision floating-point numbers.
Definition: Array.hpp:587