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/*
*
* Copyright (c) 2019 Greg Landrum and T5 Informatics GmbH
* 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 ScaffoldNetworkTests extends GraphMolTest {
@Before public void setUp() {
}
@Test
public void test1Basics() {
ROMol_Vect ms = new ROMol_Vect();
ms.add(RWMol.MolFromSmiles("c1ccccc1CC1NC(=O)CCC1"));
ScaffoldNetworkParams ps = new ScaffoldNetworkParams();
ScaffoldNetwork net = RDKFuncs.createScaffoldNetwork(ms,ps);
assertEquals(net.getNodes().size(),9);
assertEquals(net.getCounts().size(),net.getNodes().size());
assertEquals(net.getEdges().size(),8);
}
@Test
public void test2Basics() {
ROMol_Vect ms = new ROMol_Vect();
ms.add(RWMol.MolFromSmiles("c1ccccc1CC1NC(=O)CCC1"));
ScaffoldNetworkParams ps = new ScaffoldNetworkParams();
ps.setIncludeScaffoldsWithAttachments(false);
ScaffoldNetwork net = RDKFuncs.createScaffoldNetwork(ms,ps);
assertEquals(net.getNodes().size(),5);
assertEquals(net.getCounts().size(),net.getNodes().size());
assertEquals(net.getEdges().size(),4);
}
public static void main(String args[]) {
org.junit.runner.JUnitCore.main("org.RDKit.ScaffoldNetworkTests");
}
}
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