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RDKit
Open-source cheminformatics and machine learning.
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The IsotopeValidation class logs if molecule contains isotopes. More...
#include <Validate.h>
Public Member Functions | |
IsotopeValidation (bool strict=false) | |
std::vector< ValidationErrorInfo > | validate (const ROMol &mol, bool reportAllFailures) const override |
std::shared_ptr< ValidationMethod > | copy () const override |
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ValidationMethod ()=default | |
virtual | ~ValidationMethod ()=default |
Public Attributes | |
bool | strict |
The IsotopeValidation class logs if molecule contains isotopes.
Notes:
strict
constructor parameter is passed a true
argument, an error is returned only if the specified isotopic number is not found in the RDKit periodic table. Definition at line 142 of file Validate.h.
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inline |
Definition at line 144 of file Validate.h.
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inlineoverridevirtual |
Implements RDKit::MolStandardize::ValidationMethod.
Definition at line 148 of file Validate.h.
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overridevirtual |
Implements RDKit::MolStandardize::ValidationMethod.
bool RDKit::MolStandardize::IsotopeValidation::strict |
Definition at line 152 of file Validate.h.