cdkbook

AtomCoordinates.groovy

Source code:

@Grab(group='org.openscience.cdk', module='cdk-bundle', version='2.9')

import org.openscience.cdk.interfaces.*;
import org.openscience.cdk.*;
import javax.vecmath.*;

IAtom atom = new Atom("C");
atom.setPoint2d(
  new Point2d(1.0, 2.3)
)
atom.setPoint3d(
  new Point3d(-2.0, -3.5, 4.7)
)
atom.setFractionalPoint3d(
  new Point3d(0.1, 0.5, 0.25)
)

Output:

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