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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 {200} |
bool | preferOrganic {false} |
bool | doCanonical {true} |
int | maxTautomers {1000} |
int | maxTransforms {1000} |
bool | tautomerRemoveSp3Stereo |
bool | tautomerRemoveBondStereo |
bool | tautomerRemoveIsotopicHs |
bool | tautomerReassignStereo |
The CleanupParameters structure defines the default parameters for the.
Notes:
Definition at line 40 of file MolStandardize.h.
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inline |
Whether enumerate() should call assignStereochemistry on all generated tautomers (defaults to true)
Definition at line 75 of file MolStandardize.h.
std::string RDKit::MolStandardize::CleanupParameters::acidbaseFile |
Definition at line 48 of file MolStandardize.h.
bool RDKit::MolStandardize::CleanupParameters::doCanonical {true} |
Whether to prioritize organic fragments when choosing fragment parent (default False).
Definition at line 57 of file MolStandardize.h.
std::string RDKit::MolStandardize::CleanupParameters::fragmentFile |
Definition at line 49 of file MolStandardize.h.
int RDKit::MolStandardize::CleanupParameters::maxRestarts {200} |
Definition at line 53 of file MolStandardize.h.
int RDKit::MolStandardize::CleanupParameters::maxTautomers {1000} |
Whether to apply normalizations in a canonical order
Definition at line 59 of file MolStandardize.h.
int RDKit::MolStandardize::CleanupParameters::maxTransforms {1000} |
The maximum number of tautomers to enumerate (default 1000).
Definition at line 61 of file MolStandardize.h.
std::string RDKit::MolStandardize::CleanupParameters::normalizations |
Definition at line 47 of file MolStandardize.h.
bool RDKit::MolStandardize::CleanupParameters::preferOrganic {false} |
The maximum number of times to attempt to apply the series of normalizations (default 200).
Definition at line 55 of file MolStandardize.h.
std::string RDKit::MolStandardize::CleanupParameters::rdbase = rdbase_cstr != nullptr ? rdbase_cstr : "" |
Definition at line 46 of file MolStandardize.h.
bool RDKit::MolStandardize::CleanupParameters::tautomerReassignStereo |
Whether to remove isotopic Hs from centers involved in tautomerism (defaults to true)
Definition at line 72 of file MolStandardize.h.
bool RDKit::MolStandardize::CleanupParameters::tautomerRemoveBondStereo |
Whether to remove stereochemistry from sp3 centers involved in tautomerism (defaults to true)
Definition at line 66 of file MolStandardize.h.
bool RDKit::MolStandardize::CleanupParameters::tautomerRemoveIsotopicHs |
Whether to remove stereochemistry from double bonds involved in tautomerism (defaults to true)
Definition at line 69 of file MolStandardize.h.
bool RDKit::MolStandardize::CleanupParameters::tautomerRemoveSp3Stereo |
The maximum number of tautomer transformations to apply (default 1000).
Definition at line 63 of file MolStandardize.h.
std::string RDKit::MolStandardize::CleanupParameters::tautomerTransforms |
Definition at line 51 of file MolStandardize.h.