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