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80 lines
3.2 KiB
Java
80 lines
3.2 KiB
Java
/*
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* $Id: ChemTests.java 131 2011-01-20 22:01:29Z ebakke $
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*
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* Copyright (c) 2010, Novartis Institutes for BioMedical Research Inc.
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* All rights reserved.
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*
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* Redistribution and use in source and binary forms, with or without
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* modification, are permitted provided that the following conditions are
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* met:
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*
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* * Redistributions of source code must retain the above copyright
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* notice, this list of conditions and the following disclaimer.
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* * Redistributions in binary form must reproduce the above
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* copyright notice, this list of conditions and the following
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* disclaimer in the documentation and/or other materials provided
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* with the distribution.
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* * Neither the name of Novartis Institutes for BioMedical Research Inc.
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* nor the names of its contributors may be used to endorse or promote
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* products derived from this software without specific prior written permission.
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*
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* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
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* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
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* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
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* A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
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* OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
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* SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
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* LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
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* DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
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* THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
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* (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
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* OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
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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.Test;
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public class ChemTests extends GraphMolTest {
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/* Pickling tests skipped for the time being */
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@Test
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public void testRings() {
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ROMol m = RWMol.MolFromSmiles("OC1C(O)C2C1C(O)C2O");
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for (int i = 0; i < m.getNumAtoms(); i++) {
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Atom at = m.getAtomWithIdx(i);
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if (at.getAtomicNum() == 8) {
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assertFalse(String.format("atom %d improperly in ring", i), at.IsInRingSize(4));
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}
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else {
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assertTrue(String.format("atom %d not in ring of size 4", i), at.IsInRingSize(4));
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}
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}
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}
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@Test
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public void testBondRings() {
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ROMol m = RWMol.MolFromSmiles("OC1C(O)C2C1C(O)C2O");
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// Test with an acyclic bond
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Bond bd = m.getBondWithIdx(0);
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assertFalse("bond 0 improperly in 4-membered ring",
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bd.IsInRingSize(4));
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assertFalse("bond 0 improperly in 5-membered ring",
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bd.IsInRingSize(5));
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assertFalse("bond 0 improperly in ring", bd.IsInRing());
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// Now witha bond in a 4-mr
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bd = m.getBondWithIdx(1);
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assertTrue("bond 1 not in ring of size 4", bd.IsInRingSize(4));
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assertFalse("bond 1 improperly in 5-membered ring",
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bd.IsInRingSize(5));
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assertTrue("bond 1 not in ring", bd.IsInRing());
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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.ChemTests");
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}
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}
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