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* Added Wrapper Files * Addd interface file * Edited interface file * Rascal SWIG wrapper finished * Remove from Java wrapper * add java wrappers too * Update GraphMolCSharp.i * Update Code/JavaWrappers/RascalMCES.i Co-authored-by: Paolo Tosco <paolo.tosco.mail@gmail.com> * Update Code/JavaWrappers/RascalMCES.i Co-authored-by: Paolo Tosco <paolo.tosco.mail@gmail.com> --------- Co-authored-by: Greg Landrum <greg.landrum@gmail.com> Co-authored-by: Paolo Tosco <paolo.tosco.mail@gmail.com>
84 lines
2.1 KiB
Java
84 lines
2.1 KiB
Java
/*
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*
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*
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* Copyright (c) 2024, Greg Landrum
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* All rights reserved.
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*
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* @@ All Rights Reserved @@
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* This file is part of the RDKit.
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* The contents are covered by the terms of the BSD license
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* which is included in the file license.txt, found at the root
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* of the RDKit source tree.
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*/
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package org.RDKit;
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import static org.junit.Assert.*;
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import java.io.*;
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import java.util.ArrayList;
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import org.junit.*;
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public class RascalMCESTest extends GraphMolTest {
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private File baseTestPath;
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@Before
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public void setUp() {
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File base = getRdBase();
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baseTestPath = new File(base, "Contrib" + File.separator + "Fastcluster"+ File.separator + "cdk2.smi");
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}
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@After
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public void tearDown() {
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}
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@Test
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public void test1Rascal() {
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ROMol m1 = RWMol.MolFromSmiles("CC12CCC3C(C1CCC2O)CCC4=CC(=O)CCC34C");
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ROMol m2 = RWMol.MolFromSmiles("CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O");
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RascalOptions options = new RascalOptions();
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options.setSimilarityThreshold(0.6);
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RascalResult_Vect res = RDKFuncs.rascalMCES(m1, m2, options);
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assertEquals(res.size(),1);
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assertEquals(res.get(0).getSmarts(),"CC12CCC(-C(-C1CCC2O)-CC-[#6])-[#6]");
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}
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@Test
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public void test2RascalButina() {
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SmilesMolSupplier suppl = new SmilesMolSupplier(baseTestPath.getPath(),"\t", 1, 0, false);
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ROMol_Vect ms = new ROMol_Vect();
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do {
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ms.add(suppl.next());
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}
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while (!suppl.atEnd());
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Unsigned_Vect_Vect res = RascalApp.RascalButinaCluster(ms);
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assertEquals(res.size(),29);
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assertEquals(res.get(0).size(),6);
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assertEquals(res.get(1).size(),6);
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}
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@Test
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public void test3RascalCluster() {
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SmilesMolSupplier suppl = new SmilesMolSupplier(baseTestPath.getPath(),"\t", 1, 0, false);
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ROMol_Vect ms = new ROMol_Vect();
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do {
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ms.add(suppl.next());
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}
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while (!suppl.atEnd());
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Unsigned_Vect_Vect res = RascalApp.RascalCluster(ms);
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assertEquals(res.size(),8);
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assertEquals(res.get(0).size(),7);
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assertEquals(res.get(1).size(),7);
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}
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public static void main(String args[]) {
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org.junit.runner.JUnitCore.main("org.RDKit.RascalMCESTest");
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}
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}
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