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RDKit
Open-source cheminformatics and machine learning.
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The CleanupParameters structure defines the default parameters for the. More...
#include <MolStandardize.h>
Public Member Functions | |
CleanupParameters () | |
Public Attributes | |
std::string | rdbase = rdbase_cstr != nullptr ? rdbase_cstr : "" |
std::string | normalizations |
std::string | acidbaseFile |
std::string | fragmentFile |
std::string | tautomerTransforms |
int | maxRestarts |
int | maxTautomers |
bool | preferOrganic |
bool | doCanonical |
The CleanupParameters structure defines the default parameters for the.
Notes:
Definition at line 40 of file MolStandardize.h.
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inline |
Definition at line 62 of file MolStandardize.h.
References RDKit::MolStandardize::chargeParent(), RDKit::MolStandardize::cleanup(), RDKit::MolStandardize::defaultCleanupParameters, RDKit::MolStandardize::enumerateTautomerSmiles(), RDKit::MolStandardize::fragmentParent(), RDKit::MolStandardize::isotopeParent(), RDKit::MolStandardize::normalize(), RDKIT_MOLSTANDARDIZE_EXPORT, RDKit::MolStandardize::reionize(), RDKit::MolStandardize::standardizeSmiles(), RDKit::MolStandardize::stereoParent(), RDKit::MolStandardize::superParent(), and RDKit::MolStandardize::tautomerParent().
std::string RDKit::MolStandardize::CleanupParameters::acidbaseFile |
Definition at line 48 of file MolStandardize.h.
bool RDKit::MolStandardize::CleanupParameters::doCanonical |
Definition at line 59 of file MolStandardize.h.
std::string RDKit::MolStandardize::CleanupParameters::fragmentFile |
Definition at line 49 of file MolStandardize.h.
int RDKit::MolStandardize::CleanupParameters::maxRestarts |
Definition at line 53 of file MolStandardize.h.
int RDKit::MolStandardize::CleanupParameters::maxTautomers |
Definition at line 55 of file MolStandardize.h.
std::string RDKit::MolStandardize::CleanupParameters::normalizations |
Definition at line 47 of file MolStandardize.h.
bool RDKit::MolStandardize::CleanupParameters::preferOrganic |
Definition at line 57 of file MolStandardize.h.
std::string RDKit::MolStandardize::CleanupParameters::rdbase = rdbase_cstr != nullptr ? rdbase_cstr : "" |
Definition at line 46 of file MolStandardize.h.
std::string RDKit::MolStandardize::CleanupParameters::tautomerTransforms |
Definition at line 51 of file MolStandardize.h.