mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-04 21:54:27 +08:00
93 lines
3.2 KiB
Java
93 lines
3.2 KiB
Java
/*
|
|
* $Id: HManipulationsTests.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.*;
|
|
|
|
public class HManipulationsTests extends GraphMolTest {
|
|
|
|
@Before
|
|
public void setUp() {
|
|
}
|
|
@Test
|
|
public void testExplicitHs() {
|
|
ROMol m = RWMol.MolFromSmiles("CC(=O)[OH]");
|
|
assertEquals(m.getNumAtoms(), 4);
|
|
|
|
ROMol m2 = m.addHs(true);
|
|
assertEquals(m2.getNumAtoms(), 5);
|
|
m2 = m2.removeHs(true);
|
|
assertEquals(m2.getNumAtoms(), 5);
|
|
}
|
|
@Test
|
|
public void testImplicitHs() {
|
|
ROMol m = RWMol.MolFromSmiles("CC(=O)[OH]");
|
|
ROMol m2 = m.addHs(true);
|
|
m2 = m2.removeHs(true);
|
|
|
|
m2 = m2.removeHs(false);
|
|
assertEquals(m2.getNumAtoms(), 4);
|
|
|
|
m2 = m.addHs(false);
|
|
assertEquals(m2.getNumAtoms(), 8);
|
|
}
|
|
@Test
|
|
public void testExplicitAndImplicitHs() {
|
|
ROMol m = RWMol.MolFromSmiles("CC(=O)[OH]");
|
|
ROMol m2 = m.addHs(true);
|
|
assertEquals(m2.getNumAtoms(), 5);
|
|
m2 = m2.removeHs(true);
|
|
assertEquals(m2.getNumAtoms(), 5);
|
|
m2 = m2.removeHs(false);
|
|
assertEquals(m2.getNumAtoms(), 4);
|
|
}
|
|
@Test
|
|
public void testMergingQueryHs() {
|
|
// Create a molecule without sanitizing -- expect
|
|
// that the hydrogen is kept even though it should be
|
|
// implicit.
|
|
ROMol m = RWMol.MolFromSmiles("CC[H]", 0, false);
|
|
assertEquals(m.getNumAtoms(), 3);
|
|
ROMol m2 = m.mergeQueryHs();
|
|
assertEquals(m2.getNumAtoms(), 2);
|
|
assertTrue(m2.getAtomWithIdx(1).hasQuery());
|
|
}
|
|
|
|
public static void main(String args[]) {
|
|
org.junit.runner.JUnitCore.main("org.RDKit.HManipulationsTests");
|
|
}
|
|
|
|
}
|