RDKit::Deprotect::DeprotectData Struct Reference

#include <Deprotect.h>

Public Member Functions
	DeprotectData (std::string deprotection_class, const std::string &reaction_smarts, std::string abbreviation, std::string full_name, std::string example="")
bool	operator== (const DeprotectData &other) const
bool	operator!= (const DeprotectData &other) const
bool	isValid () const
	Returns true if the deprotection is valid.

Public Attributes
std::string	deprotection_class
std::string	reaction_smarts
std::string	abbreviation
std::string	full_name
std::string	example
std::shared_ptr< ChemicalReaction >	rxn

Detailed Description

Data for Deprotecting molecules

Deprotects are described as reactions that remove the protecting group and leave behind the group being protected.

Each DeprotectData has the following attributes:

• deprotection_class functional group being protected (i.e. amine, alcohol, ...)
• reaction_smarts the reaction smarts pattern for removing the protecting group
• abbreviation common abbreviation for the protecting group (Boc, Fmoc)
• full_name full name for the protecting group
• rxn the reaction itself.

Definition at line 39 of file Deprotect.h.

Constructor & Destructor Documentation

DeprotectData()

RDKit::Deprotect::DeprotectData::DeprotectData	(	std::string	deprotection_class,
		const std::string &	reaction_smarts,
		std::string	abbreviation,
		std::string	full_name,
		std::string	example = ""
	)

Member Function Documentation

isValid()

bool RDKit::Deprotect::DeprotectData::isValid ( ) const

inline

Returns true if the deprotection is valid.

Definition at line 65 of file Deprotect.h.

Referenced by operator==().

operator!=()

bool RDKit::Deprotect::DeprotectData::operator!= ( const DeprotectData &  other ) const

inline

Definition at line 60 of file Deprotect.h.

operator==()

bool RDKit::Deprotect::DeprotectData::operator== ( const DeprotectData &  other ) const

inline

Definition at line 53 of file Deprotect.h.

References abbreviation, deprotection_class, full_name, isValid(), and reaction_smarts.

Member Data Documentation

abbreviation

std::string RDKit::Deprotect::DeprotectData::abbreviation

Definition at line 42 of file Deprotect.h.

Referenced by operator==().

deprotection_class

std::string RDKit::Deprotect::DeprotectData::deprotection_class

Definition at line 40 of file Deprotect.h.

Referenced by operator==().

example

std::string RDKit::Deprotect::DeprotectData::example

Definition at line 44 of file Deprotect.h.

full_name

std::string RDKit::Deprotect::DeprotectData::full_name

Definition at line 43 of file Deprotect.h.

Referenced by operator==().

reaction_smarts

std::string RDKit::Deprotect::DeprotectData::reaction_smarts

Definition at line 41 of file Deprotect.h.

Referenced by operator==().

rxn

std::shared_ptr<ChemicalReaction> RDKit::Deprotect::DeprotectData::rxn

Definition at line 47 of file Deprotect.h.

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The documentation for this struct was generated from the following file:

• Deprotect.h