RDKit::MacroMolTemplateBuilder Class Reference

Collects and validates the pieces needed to create a MacroMolTemplate. More...

#include <MacroMolTemplate.h>

Public Member Functions
	MacroMolTemplateBuilder (const ROMol &mol, MonomerClass monomerClass, std::string name, std::string symbol, std::string originalData)
RWMol &	getMol ()
	Returns the mutable molecule being prepared for the template.
MacroMolTemplateBuilder &	setMainGroup (std::vector< unsigned int > &&atomIdxs)
	Defines the atoms retained as the main monomer group.
MacroMolTemplateBuilder &	addLeavingGroup (MacroMolLeavingGroup &&leavingGroup)
	Adds a leaving group and its attachment-point definition.
MacroMolTemplateBuilder &	setSubclass (std::string subclass)
	Sets the optional SCSR subclass.
std::unique_ptr< MacroMolTemplate >	build () const
	Validates the complete definition and returns an immutable template.

Detailed Description

Collects and validates the pieces needed to create a MacroMolTemplate.

Main-group and leaving-group definitions depend on one another, so the builder holds the incomplete definition until build() can validate it as a whole. build() returns a complete template without modifying the builder, allowing callers to use the normal builder.build() syntax.

Definition at line 120 of file MacroMolTemplate.h.

Constructor & Destructor Documentation

MacroMolTemplateBuilder()

RDKit::MacroMolTemplateBuilder::MacroMolTemplateBuilder ( const ROMol & mol, MonomerClass monomerClass, std::string name, std::string symbol, std::string originalData )

inline

Definition at line 122 of file MacroMolTemplate.h.

References symbol.

Referenced by addLeavingGroup(), setMainGroup(), and setSubclass().

Member Function Documentation

addLeavingGroup()

MacroMolTemplateBuilder & RDKit::MacroMolTemplateBuilder::addLeavingGroup

(

MacroMolLeavingGroup &&

leavingGroup

)

Adds a leaving group and its attachment-point definition.

References MacroMolTemplateBuilder().

build()

std::unique_ptr< MacroMolTemplate > RDKit::MacroMolTemplateBuilder::build

(

)

const

Validates the complete definition and returns an immutable template.

getMol()

RWMol & RDKit::MacroMolTemplateBuilder::getMol ( )

inline

Returns the mutable molecule being prepared for the template.

Structural edits should be completed before defining the main and leaving groups.

Definition at line 136 of file MacroMolTemplate.h.

setMainGroup()

MacroMolTemplateBuilder & RDKit::MacroMolTemplateBuilder::setMainGroup

(

std::vector< unsigned int > &&

atomIdxs

)

Defines the atoms retained as the main monomer group.

References MacroMolTemplateBuilder().

setSubclass()

MacroMolTemplateBuilder & RDKit::MacroMolTemplateBuilder::setSubclass

(

std::string

subclass

)

Sets the optional SCSR subclass.

References MacroMolTemplateBuilder().

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

• MacroMolTemplate.h