public IsProtonInConjugatedPiSystemDescriptor(IAtomContainer container, bool checkAromaticity = false)
{
clonedAtomContainer = (IAtomContainer)container.Clone();
if (checkAromaticity)
{
AtomContainerManipulator.PercieveAtomTypesAndConfigureAtoms(clonedAtomContainer);
Aromaticity.CDKLegacy.Apply(clonedAtomContainer);
}
this.acSet = ConjugatedPiSystemsDetector.Detect(clonedAtomContainer);
this.container = container;
}
public PiContactDetectionDescriptor(IAtomContainer container, bool checkAromaticity = false)
{
clonedContainer = (IAtomContainer)container.Clone();
mol = clonedContainer.Builder.NewAtomContainer(clonedContainer);
if (checkAromaticity)
{
AtomContainerManipulator.PercieveAtomTypesAndConfigureAtoms(mol);
Aromaticity.CDKLegacy.Apply(mol);
}
acSet = ConjugatedPiSystemsDetector.Detect(mol);
this.container = container;
}
