edu.duke.cs.osprey/edu.duke.cs.osprey.gui.forcefield.amber/MoleculeMapper

MoleculeMapper

class MoleculeMapper(src: Molecule, dst: Molecule)
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Maps from a Antechamber/LEaP-generated mol2 molecule to a Molscope molecule.

Constructors

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fun MoleculeMapper(src: Molecule, dst: Molecule)
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Functions

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fun mapAtom(srcAtom: Atom): Atom?
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fun mapAtomOrThrow(srcAtom: Atom): Atom
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fun mapResidue(srcRes: Polymer.Residue): Polymer.Residue
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Properties

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val dst: Molecule
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val dstResidues: List<Polymer.Residue>?
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val src: Molecule
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val srcResidues: List<Polymer.Residue>?
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