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/*
*
*
* Copyright (c) 2024, Greg Landrum
* All rights reserved.
*
* @@ 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 java.io.*;
import java.util.ArrayList;
import org.junit.*;
public class RascalMCESTest extends GraphMolTest {
private File baseTestPath;
@Before
public void setUp() {
File base = getRdBase();
baseTestPath = new File(base, "Contrib" + File.separator + "Fastcluster"+ File.separator + "cdk2.smi");
}
@After
public void tearDown() {
}
@Test
public void test1Rascal() {
ROMol m1 = RWMol.MolFromSmiles("CC12CCC3C(C1CCC2O)CCC4=CC(=O)CCC34C");
ROMol m2 = RWMol.MolFromSmiles("CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O");
RascalOptions options = new RascalOptions();
options.setSimilarityThreshold(0.6);
RascalResult_Vect res = RDKFuncs.rascalMCES(m1, m2, options);
assertEquals(res.size(),1);
assertEquals(res.get(0).getSmarts(),"CC12CCC(-C(-C1CCC2O)-CC-[#6])-[#6]");
}
@Test
public void test2RascalButina() {
SmilesMolSupplier suppl = new SmilesMolSupplier(baseTestPath.getPath(),"\t", 1, 0, false);
ROMol_Vect ms = new ROMol_Vect();
do {
ms.add(suppl.next());
}
while (!suppl.atEnd());
Unsigned_Vect_Vect res = RascalApp.RascalButinaCluster(ms);
assertEquals(res.size(),29);
assertEquals(res.get(0).size(),6);
assertEquals(res.get(1).size(),6);
}
@Test
public void test3RascalCluster() {
SmilesMolSupplier suppl = new SmilesMolSupplier(baseTestPath.getPath(),"\t", 1, 0, false);
ROMol_Vect ms = new ROMol_Vect();
do {
ms.add(suppl.next());
}
while (!suppl.atEnd());
Unsigned_Vect_Vect res = RascalApp.RascalCluster(ms);
assertEquals(res.size(),8);
assertEquals(res.get(0).size(),7);
assertEquals(res.get(1).size(),7);
}
public static void main(String args[]) {
org.junit.runner.JUnitCore.main("org.RDKit.RascalMCESTest");
}
}
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