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/*
*
* Copyright (c) 2019 Greg Landrum
* All rights reserved.
*
* This file is part of the RDKit.
* The contents are covered by the terms of the BSD license
* which is included in the file license.txt, found at the root
* of the RDKit source tree.
*/
package org.RDKit;
import static org.junit.Assert.*;
import org.junit.*;
public class RGroupDecompositionTests extends GraphMolTest {
private ROMol mol;
private ROMol m;
@Before public void setUp() {
}
@Test
public void test1Basics() {
ROMol core = RWMol.MolFromSmiles("c1ccccc1");
RGroupDecomposition decomp = new RGroupDecomposition(core);
m = RWMol.MolFromSmiles("c1(Cl)ccccc1");
assertEquals(0,decomp.add(m));
m = RWMol.MolFromSmiles("c1c(Cl)cccc1");
assertEquals(1,decomp.add(m));
assertTrue(decomp.process());
Str_Vect keys = decomp.getRGroupsAsColumns().keys();
assertTrue(keys.size() == 2);
assertTrue(keys.get(0).equals("Core"));
assertTrue(keys.get(1).equals("R1"));
Str_Vect keys2 = decomp.getRGroupLabels();
assertTrue(keys2.size() == 2);
assertTrue(keys2.get(0).equals("Core"));
assertTrue(keys2.get(1).equals("R1"));
}
public static void main(String args[]) {
org.junit.runner.JUnitCore.main("org.RDKit.RGroupDecompositionTests");
}
}
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