mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-06 22:39:55 +08:00
89439f5520
* change to make the SWig builds work on windows * add the wrapper. Still needs tests * first rgd java wrapper test, does not pass * get static builds working on windows
41 lines
1015 B
Java
41 lines
1015 B
Java
/*
|
|
*
|
|
* 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());
|
|
|
|
}
|
|
|
|
public static void main(String args[]) {
|
|
org.junit.runner.JUnitCore.main("org.RDKit.RGroupDecompositionTests");
|
|
}
|
|
|
|
}
|