org.openscience.cdk.fingerprint.GraphOnlyFingerprinter Maven / Gradle / Ivy
/* Copyright (C) 2002-2007 Egon Willighagen
*
* Contact: [email protected]
*
* This program is free software; you can redistribute it and/or
* modify it under the terms of the GNU Lesser General Public License
* as published by the Free Software Foundation; either version 2.1
* of the License, or (at your option) any later version.
* All we ask is that proper credit is given for our work, which includes
* - but is not limited to - adding the above copyright notice to the beginning
* of your source code files, and to any copyright notice that you may distribute
* with programs based on this work.
*
* This program is distributed in the hope that it will be useful,
* but WITHOUT ANY WARRANTY; without even the implied warranty of
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
* GNU Lesser General Public License for more details.
*
* You should have received a copy of the GNU Lesser General Public License
* along with this program; if not, write to the Free Software
* Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA.
*/
package org.openscience.cdk.fingerprint;
import org.openscience.cdk.interfaces.IAtomContainer;
import org.openscience.cdk.interfaces.IBond;
import java.util.BitSet;
import java.util.Random;
/**
* Specialized version of the {@link Fingerprinter} which does not take bond orders
* into account.
*
* @author egonw
* @cdk.created 2007-01-11
* @cdk.keyword fingerprint
* @cdk.keyword similarity
* @cdk.module standard
* @cdk.githash
*
* @see org.openscience.cdk.fingerprint.Fingerprinter
*/
public class GraphOnlyFingerprinter extends Fingerprinter {
/**
* Creates a fingerprint generator of length defaultSize
* and with a search depth of defaultSearchDepth
.
*/
public GraphOnlyFingerprinter() {
super(DEFAULT_SIZE, DEFAULT_SEARCH_DEPTH);
}
public GraphOnlyFingerprinter(int size) {
super(size, DEFAULT_SEARCH_DEPTH);
}
public GraphOnlyFingerprinter(int size, int searchDepth) {
super(size, searchDepth);
}
/**
* Gets the bondSymbol attribute of the Fingerprinter class. Because we do
* not consider bond orders to be important, we just return "";
*
* @param bond Description of the Parameter
* @return The bondSymbol value
*/
@Override
protected String getBondSymbol(IBond bond) {
return "";
}
public BitSet getBitFingerprint(IAtomContainer container, int size) throws Exception {
BitSet bitSet = new BitSet(size);
encodePaths(container, super.getSearchDepth(), bitSet, size);
return bitSet;
}
}
© 2015 - 2025 Weber Informatics LLC | Privacy Policy