RDKit::Deprotect Namespace Reference

Classes
struct	DeprotectData

Functions
RDKIT_DEPROTECT_EXPORT const std::vector< DeprotectData > &	getDeprotections ()
	Retrieves the built in list of common deprotections.
RDKIT_DEPROTECT_EXPORT std::unique_ptr< ROMol >	deprotect (const ROMol &mol, const std::vector< DeprotectData > &deprotections=getDeprotections())
	Deprotect a molecule.
RDKIT_DEPROTECT_EXPORT bool	deprotectInPlace (RWMol &mol, const std::vector< DeprotectData > &deprotections=getDeprotections())
	Deprotect a molecule in place.

Function Documentation

deprotect()

RDKIT_DEPROTECT_EXPORT std::unique_ptr< ROMol > RDKit::Deprotect::deprotect	(	const ROMol &	mol,
		const std::vector< DeprotectData > &	deprotections = getDeprotections()
	)

Deprotect a molecule.

The resulting molecule is annotated with the deprotections used (property DEPROTECTIONS) and the number of deprotections applied (property DEPROTECTIION_COUNT)

Parameters

mol	the molecule to deprotect
deprotections	- a vector of deprotections to use, defaults to the built in deprotections.

Returns

The deprotected form of the input molecule

deprotectInPlace()

RDKIT_DEPROTECT_EXPORT bool RDKit::Deprotect::deprotectInPlace	(	RWMol &	mol,
		const std::vector< DeprotectData > &	deprotections = getDeprotections()
	)

Deprotect a molecule in place.

The molecule is annotated with the deprotections used (property DEPROTECTIONS) and the number of deprotections applied (property DEPROTECTIION_COUNT)

Parameters

mol	the molecule to deprotect
deprotections	- a vector of deprotections to use, defaults to the built in deprotections.

Returns

whether or not the molecule was changed

getDeprotections()

RDKIT_DEPROTECT_EXPORT const std::vector< DeprotectData > & RDKit::Deprotect::getDeprotections

(

)

Retrieves the built in list of common deprotections.