Chemical Data Processing Library C++ API - Version 1.1.1
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Sets the protation state of molecules according to desired objectives. More...
#include <ProtonationStateStandardizer.hpp>
Public Types | |
enum | Flavor { MIN_CHARGED_ATOM_COUNT, PHYSIOLOGICAL_CONDITION_STATE, MAX_CHARGE_COMPENSATION } |
typedef std::shared_ptr< ProtonationStateStandardizer > | SharedPointer |
Public Member Functions | |
ProtonationStateStandardizer () | |
ProtonationStateStandardizer (const ProtonationStateStandardizer &standardizer) | |
bool | standardize (Molecule &mol, Flavor flavor) |
bool | standardize (const Molecule &mol, Molecule &std_mol, Flavor flavor) |
ProtonationStateStandardizer & | operator= (const ProtonationStateStandardizer &standardizer) |
Friends | |
class | ChEMBLStandardizer |
Sets the protation state of molecules according to desired objectives.
typedef std::shared_ptr<ProtonationStateStandardizer> CDPL::Chem::ProtonationStateStandardizer::SharedPointer |
CDPL::Chem::ProtonationStateStandardizer::ProtonationStateStandardizer | ( | ) |
CDPL::Chem::ProtonationStateStandardizer::ProtonationStateStandardizer | ( | const ProtonationStateStandardizer & | standardizer | ) |
bool CDPL::Chem::ProtonationStateStandardizer::standardize | ( | const Molecule & | mol, |
Molecule & | std_mol, | ||
Flavor | flavor | ||
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ProtonationStateStandardizer& CDPL::Chem::ProtonationStateStandardizer::operator= | ( | const ProtonationStateStandardizer & | standardizer | ) |
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friend |