RDKit
Open-source cheminformatics and machine learning.
Loading...
Searching...
No Matches
RDKit::MacroMolTemplate Class Referencefinal

#include <MacroMolTemplate.h>

Public Member Functions

 MacroMolTemplate (const MacroMolTemplate &)=default
 MacroMolTemplate (MacroMolTemplate &&) noexcept=default
MacroMolTemplate & operator= (const MacroMolTemplate &)=default
MacroMolTemplate & operator= (MacroMolTemplate &&)=default
const ROMol & getMol () const
 Returns a read-only view of the underlying template molecule.
MonomerClass getMonomerClass () const
 Returns the monomer class used for lookup and the main SGroup CLASS.
const std::string & getName () const
 Returns the name, e.g. "ALA".
const std::string & getSymbol () const
 Returns the template symbol, e.g. "A" for alanine.
const std::string & getOriginalData () const
 Returns the original template definition (SMILES, SDF, etc.).
const std::string & getSubclass () const
 Returns the SCSR subclass, or an empty string if unspecified.
const std::vector< unsigned int > & getMainAtomIdxs () const
 Returns the atom indices belonging to the retained monomer group.
const std::vector< MacroMolLeavingGroup > & getLeavingGroups () const
 Returns the typed leaving-group definitions.
const SubstanceGroup & getMainSgroup () const
 Returns the main SUP SGroup mirrored onto the owned molecule.

Friends

class MacroMolTemplateBuilder

Detailed Description

A logically read-only, annotated molecule template for a macromolecule monomer.

The typed main- and leaving-group definitions are authoritative. The owned molecule mirrors those definitions as SUP SGroups for RDKit I/O. Accessors follow RDKit's normal const semantics, including its legacy owning-molecule back-references.

Definition at line 53 of file MacroMolTemplate.h.

Constructor & Destructor Documentation

◆ MacroMolTemplate() [1/2]

RDKit::MacroMolTemplate::MacroMolTemplate ( const MacroMolTemplate & )
default

References MacroMolTemplate().

Referenced by MacroMolTemplate(), MacroMolTemplate(), MacroMolTemplateBuilder, operator=(), and operator=().

◆ MacroMolTemplate() [2/2]

RDKit::MacroMolTemplate::MacroMolTemplate ( MacroMolTemplate && )
defaultnoexcept

References MacroMolTemplate().

Member Function Documentation

◆ getLeavingGroups()

const std::vector< MacroMolLeavingGroup > & RDKit::MacroMolTemplate::getLeavingGroups ( ) const
inline

Returns the typed leaving-group definitions.

Definition at line 77 of file MacroMolTemplate.h.

◆ getMainAtomIdxs()

const std::vector< unsigned int > & RDKit::MacroMolTemplate::getMainAtomIdxs ( ) const
inline

Returns the atom indices belonging to the retained monomer group.

Definition at line 73 of file MacroMolTemplate.h.

◆ getMainSgroup()

const SubstanceGroup & RDKit::MacroMolTemplate::getMainSgroup ( ) const

Returns the main SUP SGroup mirrored onto the owned molecule.

◆ getMol()

const ROMol & RDKit::MacroMolTemplate::getMol ( ) const
inline

Returns a read-only view of the underlying template molecule.

Definition at line 61 of file MacroMolTemplate.h.

References getMol().

Referenced by getMol().

◆ getMonomerClass()

MonomerClass RDKit::MacroMolTemplate::getMonomerClass ( ) const
inline

Returns the monomer class used for lookup and the main SGroup CLASS.

Definition at line 63 of file MacroMolTemplate.h.

◆ getName()

const std::string & RDKit::MacroMolTemplate::getName ( ) const
inline

Returns the name, e.g. "ALA".

Definition at line 65 of file MacroMolTemplate.h.

◆ getOriginalData()

const std::string & RDKit::MacroMolTemplate::getOriginalData ( ) const
inline

Returns the original template definition (SMILES, SDF, etc.).

Definition at line 69 of file MacroMolTemplate.h.

◆ getSubclass()

const std::string & RDKit::MacroMolTemplate::getSubclass ( ) const
inline

Returns the SCSR subclass, or an empty string if unspecified.

Definition at line 71 of file MacroMolTemplate.h.

◆ getSymbol()

const std::string & RDKit::MacroMolTemplate::getSymbol ( ) const
inline

Returns the template symbol, e.g. "A" for alanine.

Definition at line 67 of file MacroMolTemplate.h.

◆ operator=() [1/2]

MacroMolTemplate & RDKit::MacroMolTemplate::operator= ( const MacroMolTemplate & )
default

References MacroMolTemplate().

◆ operator=() [2/2]

MacroMolTemplate & RDKit::MacroMolTemplate::operator= ( MacroMolTemplate && )
default

References MacroMolTemplate().

◆ MacroMolTemplateBuilder

friend class MacroMolTemplateBuilder
friend

Definition at line 84 of file MacroMolTemplate.h.

References MacroMolTemplate(), MacroMolTemplateBuilder, and symbol.

Referenced by MacroMolTemplateBuilder.

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