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/*
* Copyright (c) 2025, Glysade 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 java.io.File;
import org.junit.Test;
public class ChemDrawTest extends GraphMolTest {
@Test public void testChemDrawReader() {
String rdpath = System.getenv("RDBASE");
if (rdpath == null)
org.junit.Assert.fail("No definition for RDBASE");
File base = new File(rdpath);
File testFile = new File(base, "Code" + File.separator + "GraphMol"
+ File.separator + "test_data" + File.separator +
"CDXML" + File.separator + "beta-cypermethrin.cdxml");
String fn = testFile.getAbsolutePath();
RWMol_Vect prods = RDKFuncs.MolsFromChemDrawFile(fn);
assertEquals(prods.size(), 1);
for(int idx = 0; idx < prods.size(); idx++) {
if(idx == 0) {
System.out.print(prods.get(idx).MolToSmiles(true));
System.out.print("\n");
assertEquals(prods.get(idx).MolToSmiles(true), "CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)O[C@@H](C#N)c1cccc(Oc2ccccc2)c1");
}
}
ChemDrawParserParams params = new ChemDrawParserParams();
prods = RDKFuncs.MolsFromChemDrawFile(fn, params);
assertEquals(prods.size(), 1);
for(int idx = 0; idx < prods.size(); idx++) {
if(idx == 0) {
System.out.print(prods.get(idx).MolToSmiles(true));
System.out.print("\n");
assertEquals(prods.get(idx).MolToSmiles(true), "CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)O[C@@H](C#N)c1cccc(Oc2ccccc2)c1");
}
}
testFile = new File(base, "Code" + File.separator + "GraphMol"
+ File.separator + "test_data" + File.separator +
"CDXML" + File.separator + "ring-stereo1.cdx");
fn = testFile.getAbsolutePath();
params = new ChemDrawParserParams(true, true, CDXFormat.CDX);
prods = RDKFuncs.MolsFromChemDrawFile(fn, params);
assertEquals(prods.size(), 1);
params = new ChemDrawParserParams(true, true, CDXFormat.CDXML);
boolean e = false;
try {
prods = RDKFuncs.MolsFromChemDrawFile(fn, params);
} catch(GenericRDKitException ex) {
e = true;
}
assertEquals(true, e);
}
public static void main(String args[]) {
org.junit.runner.JUnitCore.main("org.RDKit.ChemDrawTest");
}
}
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