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//
// Created by Gareth Jones on 6/1/2020.
//
// Copyright 2020 Schrodinger, Inc
// @@ 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.Test;
public class TautomerQueryTests extends GraphMolTest {
@Test
public void basicOperations() {
RWMol mol = RWMol.MolFromSmiles("O=C1CCCCC1");
TautomerQuery tautomerQuery = TautomerQuery.fromMol(mol);
assertEquals(2, tautomerQuery.getTautomers().size());
Sizet_Vect modifiedAtoms = tautomerQuery.getModifiedAtoms();
assertEquals(3, modifiedAtoms.size());
RWMol target = RWMol.MolFromSmiles("OC1=CCCC(CC)C1");
boolean match = tautomerQuery.isSubstructOf(target);
assertTrue(match);
Match_Vect_Vect allMatches = tautomerQuery.substructOf(target);
assertEquals(1, allMatches.size());
Match_Vect atomMatches = allMatches.get(0);
assertEquals(7, atomMatches.size());
SubstructMatchParameters params = new SubstructMatchParameters();
ROMol_Vect matchingTautomers = new ROMol_Vect();
allMatches = tautomerQuery.substructOf(target, params, matchingTautomers);
assertEquals(1, allMatches.size());
assertEquals(1, matchingTautomers.size());
match = target.hasSubstructMatch(matchingTautomers.get(0));
assertTrue(match);
ExplicitBitVect tautomerFingerprint = tautomerQuery.patternFingerprintTemplate();
ExplicitBitVect targetFingerprint = TautomerQuery.patternFingerprintTarget(target);
boolean matchingFingerprints = RDKFuncs.AllProbeBitsMatch(tautomerFingerprint, targetFingerprint);
assertTrue(matchingFingerprints);
tautomerFingerprint.delete();
targetFingerprint.delete();
}
public static void main(String args[]) {
org.junit.runner.JUnitCore.main("org.RDKit.TautomerQueryTests");
}
}
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