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