Chemical Data Processing Library C++ API - Version 1.1.1
|
Implementation of the ChEMBL structure preprocessing pipeline. More...
#include <ChEMBLStandardizer.hpp>
Public Types | |
enum | ChangeFlags { NONE = 0x0, EXCLUDED = 0x1, EXPLICIT_HYDROGENS_REMOVED = 0x2, UNKNOWN_STEREO_STANDARDIZED = 0x4, BONDS_KEKULIZED = 0x8, STRUCTURE_NORMALIZED = 0x10, CHARGES_REMOVED = 0x20, TARTRATE_STEREO_CLEARED = 0x40, STRUCTURE_2D_CORRECTED = 0x80, ISOTOPE_INFO_CLEARED = 0x100, SALT_COMPONENTS_REMOVED = 0x200, SOLVENT_COMPONENTS_REMOVED = 0x400, DUPLICATE_COMPONENTS_REMOVED = 0x800 } |
typedef std::shared_ptr< ChEMBLStandardizer > | SharedPointer |
Public Member Functions | |
ChEMBLStandardizer () | |
ChEMBLStandardizer (const ChEMBLStandardizer &standardizer) | |
ChangeFlags | standardize (Molecule &mol, bool proc_excld=false) |
ChangeFlags | standardize (const Molecule &mol, Molecule &std_mol, bool proc_excluded=false) |
ChangeFlags | getParent (Molecule &mol, bool neutralize=true, bool check_exclusion=true) |
ChangeFlags | getParent (const Molecule &mol, Molecule &parent_mol, bool neutralize=true, bool check_exclusion=true) |
ChEMBLStandardizer & | operator= (const ChEMBLStandardizer &standardizer) |
Implementation of the ChEMBL structure preprocessing pipeline.
typedef std::shared_ptr<ChEMBLStandardizer> CDPL::Chem::ChEMBLStandardizer::SharedPointer |
CDPL::Chem::ChEMBLStandardizer::ChEMBLStandardizer | ( | ) |
CDPL::Chem::ChEMBLStandardizer::ChEMBLStandardizer | ( | const ChEMBLStandardizer & | standardizer | ) |
ChangeFlags CDPL::Chem::ChEMBLStandardizer::standardize | ( | Molecule & | mol, |
bool | proc_excld = false |
||
) |
ChangeFlags CDPL::Chem::ChEMBLStandardizer::standardize | ( | const Molecule & | mol, |
Molecule & | std_mol, | ||
bool | proc_excluded = false |
||
) |
ChangeFlags CDPL::Chem::ChEMBLStandardizer::getParent | ( | Molecule & | mol, |
bool | neutralize = true , |
||
bool | check_exclusion = true |
||
) |
ChangeFlags CDPL::Chem::ChEMBLStandardizer::getParent | ( | const Molecule & | mol, |
Molecule & | parent_mol, | ||
bool | neutralize = true , |
||
bool | check_exclusion = true |
||
) |
ChEMBLStandardizer& CDPL::Chem::ChEMBLStandardizer::operator= | ( | const ChEMBLStandardizer & | standardizer | ) |