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• 2024.9.3
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• DiastereotopicAtomID.java

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com.actelion.research.chem.contrib.DiastereotopicAtomID Maven / Gradle / Ivy

package com.actelion.research.chem.contrib;


import com.actelion.research.chem.*;

public class DiastereotopicAtomID {

	private static int xAtomicNumber = Molecule.getAtomicNoFromLabel("X", Molecule.cPseudoAtomX);

	public static String[] getAtomIds(StereoMolecule molecule) {
		addMissingChirality(molecule);
		
		int numberAtoms=molecule.getAllAtoms();
		String[] ids=new String[numberAtoms];
		StereoMolecule tempMolecule;
		for (int iAtom=0; iAtom0 and not >1 because there could be unspecified chirality in racemate
			for (int i=0; i