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• 2024.9.1
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• DockingUtils.java

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com.actelion.research.chem.docking.DockingUtils Maven / Gradle / Ivy

package com.actelion.research.chem.docking;

import java.util.Random;


import com.actelion.research.calc.Matrix;
import com.actelion.research.calc.SingularValueDecomposition;
import com.actelion.research.chem.AtomFunctionAnalyzer;
import com.actelion.research.chem.Canonizer;
import com.actelion.research.chem.Coordinates;
import com.actelion.research.chem.Molecule;
import com.actelion.research.chem.Molecule3D;
import com.actelion.research.chem.StereoMolecule;
import com.actelion.research.chem.conf.AtomAssembler;
import com.actelion.research.chem.conf.Conformer;
import com.actelion.research.chem.phesa.AtomicGaussian;
import com.actelion.research.chem.phesa.PheSAAlignment;

public class DockingUtils {
	
	private DockingUtils() {};
	
	public static Coordinates getCOM(Conformer conf) {
		int counter = 0;
		Coordinates com = new Coordinates();
		for(int a=0;a