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; }