ChainGeneratorBondedGroup

class ChainGeneratorBondedGroup(idGenerator: ChainIdGenerator) : ChainGenerator

Generates a chain with one residue for each group of bonded atoms in the molecule. Useful for small molecules and solvents, as long as we have bonds.

Constructors

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fun ChainGeneratorBondedGroup(idGenerator: ChainIdGenerator)

Functions

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open override fun generateChain(nonPolymerMol: Molecule, polymerMol: Polymer, polymerAtoms: List<Atom>): Polymer.Chain

nonPolymerMol is the input non-polymer molecule to be combined. polymerMol is the combined output molecule, with the polymerAtoms already added. polyerAtoms are the atoms in polymerMol which have already been copied from nonPolymerMol.

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open override fun setUsedIds(ids: Collection<String>)

Properties

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val idGenerator: ChainIdGenerator