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Open Source Chemistry Library
/*
* Copyright (c) 1997 - 2022
* Idorsia Pharmaceuticals Ltd.
* Hegenheimermattweg 91
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* All rights reserved.
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* Redistribution and use in source and binary forms, with or without
* modification, are permitted provided that the following conditions are met:
*
* 1. Redistributions of source code must retain the above copyright notice, this
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* this list of conditions and the following disclaimer in the documentation
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* derived from this software without specific prior written permission.
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* ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
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*
* @author Thomas Sander
*/
package com.actelion.research.chem.reaction;
public class Classification {
public static final int MAXINDICES = 8; // max number of search strings and masks
public static final int INDEXLEN = 4; // max length (longs) of entry in index files
public static final int MAXFLASH = 10;
public static final int MAXUNITS = 16; // max number of unit rxns in query
public static final int MAXENDUR = 10; // max# of handled unchanging functionalities
public String mClassName; // name of main class(es)
public String[] mUnitName; // names of recognized reaction types
public int[][][] mIndex; // all permutations of all query unit rxns
public int[] mEnduringFG; // class no's of enduring FGs
public int[] mClassResult; // subClass of each unit rxn (only refu)
public int[][] mChngGrps; // changing groups in query
public int[][] mFlashMol; // hilite mol/atom list of
public int[][] mFlashAtom; // unit rxns for retrieve
public int[] mEFlashMol; // hilite mol/atom list of
public int[] mEFlashAtom; // unchanged functionalities
public int[] mMainClass; // mainClass of each unit rxn
public int[] mStereoInfo; // stereo info (if applicable)
public int mUnitRxns; // no of detected unit rxns
public int mEnduringFGs; // #of unchanged functionality
public int[] mRearStrandLen; // rarrangement strand length
public Classification() {
mUnitName = new String[MAXUNITS];
mIndex = new int[MAXUNITS][MAXINDICES][INDEXLEN];
mEnduringFG = new int[MAXENDUR];
mClassResult = new int[MAXUNITS];
mChngGrps = new int[MAXUNITS][4];
mFlashMol = new int[MAXUNITS][MAXFLASH];
mFlashAtom = new int[MAXUNITS][MAXFLASH];
mEFlashMol = new int[MAXENDUR+1];
mEFlashAtom = new int[MAXENDUR+1];
mMainClass = new int[MAXUNITS];
mStereoInfo = new int[MAXUNITS];
mRearStrandLen = new int[2];
}
};