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import ResidueType from 'ngl/src/store/residue-type.js'
public class | source

ResidueType

Residue type

Constructor Summary

Public Constructor
public

constructor(structure: Structure, resname: String, atomTypeIdList: Array, hetero: Boolean, chemCompType: String, bonds: Object)

Method Summary

Public Methods
public

For bonds with order > 1, pick a reference atom

public
public

Calculates ring atoms within a residue Adaptation of RDKit's fastFindRings method by G. Landrum: https://github.com/rdkit/rdkit/blob/master/Code/GraphMol/FindRings.cpp

Public Constructors

public constructor(structure: Structure, resname: String, atomTypeIdList: Array, hetero: Boolean, chemCompType: String, bonds: Object) source

Params:

NameTypeAttributeDescription
structure Structure

the structure object

resname String

name of the residue

atomTypeIdList Array

list of IDs of AtomTypes corresponding to the atoms of the residue

hetero Boolean

hetero flag

chemCompType String

chemical component type

bonds Object
  • optional

TODO

Public Methods

public assignBondReferenceAtomIndices(): undefined source

For bonds with order > 1, pick a reference atom

Return:

undefined

public calculateBondGraph(): Object source

Return:

Object

bondGraph - represents the bonding in this residue: { ai1: [ ai2, ai3, ...], ...}

public calculateRings(r: ResidueProxy): undefined source

Calculates ring atoms within a residue Adaptation of RDKit's fastFindRings method by G. Landrum: https://github.com/rdkit/rdkit/blob/master/Code/GraphMol/FindRings.cpp

Params:

NameTypeAttributeDescription
r ResidueProxy

The residue for which we are to find rings

Return:

undefined