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Open Source Chemistry Library
/*
* Copyright 2017 Idorsia Pharmaceuticals Ltd., Hegenheimermattweg 91, CH-4123 Allschwil, Switzerland
*
* This file is part of DataWarrior.
*
* DataWarrior is free software: you can redistribute it and/or modify it under the terms of the
* GNU General Public License as published by the Free Software Foundation, either version 3 of
* the License, or (at your option) any later version.
*
* DataWarrior 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 General Public License for more details.
* You should have received a copy of the GNU General Public License along with DataWarrior.
* If not, see http://www.gnu.org/licenses/.
*
* @author Thomas Sander
*/
package com.actelion.research.chem.descriptor;
/**
* This is a descriptor handler, where the input object is an integer array
* that typically represents counts of some sort. This class may be used
* if input objects are more complex and the descriptors derived from them
* can be represented as integer vectors.
* This class provides similarity calculation and descriptor en- and decoding.
*/
public class DescriptorHandlerIntVector implements DescriptorHandler {
protected static final int[] FAILED_OBJECT = new int[0];
private static final double CORRECTION_FACTOR = 0.42;
private double correctionFactor;
public DescriptorHandlerIntVector() {
correctionFactor = CORRECTION_FACTOR;
}
public void setCorrectionFactor(double correctionFactor) {
this.correctionFactor = correctionFactor;
}
@Override
public float getSimilarity(int[] d1, int[] d2) {
if (d1 == null || d2 == null)
return Float.NaN;
int total = 0;
int matching = 0;
for (int i=0; i= 1.0f ? 1.0f
: (float)(1.0-Math.pow(1-Math.pow(value, correctionFactor) ,1.0/correctionFactor));
}
@Override
public DescriptorInfo getInfo() {
return DescriptorConstants.DESCRIPTOR_IntegerVector;
}
@Override
public String getVersion() {
return DescriptorConstants.DESCRIPTOR_IntegerVector.version;
}
@Override
public String encode(int[] d) {
return calculationFailed(d) ? FAILED_STRING : new String(new DescriptorEncoder().encodeIntArray(d));
}
@Override
public int[] decode(String s) {
return s == null ? null : new DescriptorEncoder().decodeIntArray(s);
}
@Override
public int[] decode(byte[] bytes) {
return bytes == null ? null : new DescriptorEncoder().decodeIntArray(bytes);
}
@Override
public int[] createDescriptor(U o) {
return (int[])o; // the object is the descriptor
}
@Override
public boolean calculationFailed(int[] d) {
return d==null || d.length==0;
}
@Override
public DescriptorHandler getThreadSafeCopy() {
return this;
}
}
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