public final class HydrogenPlacer extends Object
IAtomContainer container = ...; HydrogenPlacer hydrogenPlacer = new HydrogenPlacer(); hydrogenPlacer.placeHydrogens2D(container, 1.5);
AtomPlacer
Constructor and Description |
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HydrogenPlacer() |
Modifier and Type | Method and Description |
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void |
placeHydrogens2D(IAtomContainer container,
double bondLength)
Place all hydrogens connected to atoms which have already been laid out.
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void |
placeHydrogens2D(IAtomContainer container,
IAtom atom)
Place hydrogens connected to the given atom using the average bond length
in the container.
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void |
placeHydrogens2D(IAtomContainer container,
IAtom atom,
double bondLength)
Place hydrogens connected to the provided atom atom using the
specified bondLength.
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public void placeHydrogens2D(IAtomContainer container, double bondLength)
container
- atom containerbondLength
- bond length to userpublic void placeHydrogens2D(IAtomContainer container, IAtom atom)
container
- atom container of which atom is a memberatom
- the atom of which to place connected hydrogensIllegalArgumentException
- if the atom does not have 2d
coordinatesplaceHydrogens2D(org.openscience.cdk.interfaces.IAtomContainer,
double)
public void placeHydrogens2D(IAtomContainer container, IAtom atom, double bondLength)
container
- atom containerbondLength
- bond length to userIllegalArgumentException
- thrown if the atom or
container was null or the atom
has connected atoms which have not been
placed.Copyright © 2017. All Rights Reserved.