Source code: joelib/desc/types/HBA2.java
1 ///////////////////////////////////////////////////////////////////////////////
2 // Filename: $RCSfile: HBA2.java,v $
3 // Purpose: Number of Hydrogen Bond Acceptors (HBA).
4 // Language: Java
5 // Compiler: JDK 1.4
6 // Authors: Joerg K. Wegner
7 // Version: $Revision: 1.6 $
8 // $Date: 2003/08/19 13:11:25 $
9 // $Author: wegner $
10 //
11 // Copyright (c) Dept. Computer Architecture, University of Tuebingen, Germany
12 //
13 // This program is free software; you can redistribute it and/or modify
14 // it under the terms of the GNU General Public License as published by
15 // the Free Software Foundation version 2 of the License.
16 //
17 // This program is distributed in the hope that it will be useful,
18 // but WITHOUT ANY WARRANTY; without even the implied warranty of
19 // MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
20 // GNU General Public License for more details.
21 ///////////////////////////////////////////////////////////////////////////////
22 package joelib.desc.types;
23
24
25 /*==========================================================================*
26 * IMPORTS
27 *========================================================================== */
28 import joelib.desc.DescriptorHelper;
29 import joelib.desc.DescriptorInfo;
30 import joelib.desc.SMARTSCounter;
31
32 import org.apache.log4j.Category;
33
34
35 /*==========================================================================*
36 * CLASS DECLARATION
37 *========================================================================== */
38
39 /**
40 * Number of Hydrogen Bond Acceptors (HBA).
41 *
42 * @author wegnerj
43 * @license GPL
44 * @cvsversion $Revision: 1.6 $, $Date: 2003/08/19 13:11:25 $
45 */
46 public class HBA2 extends SMARTSCounter
47 {
48 //~ Static fields/initializers /////////////////////////////////////////////
49
50 /*-------------------------------------------------------------------------*
51 * public static member variables
52 *-------------------------------------------------------------------------*/
53
54 /**
55 * Obtain a suitable logger.
56 */
57 private static Category logger = Category.getInstance(
58 "joelib.desc.types.HBA2");
59 public final static String DEFAULT = new String(
60 "[$([$([#8,#16]);!$(*=N~O);!$(*~N=O);X1,X2]),$([#7;v3;!$([nH]);!$(*(-a)-a)])]");
61 public static final String DESC_KEY = "Number_of_HBA_2";
62
63 //~ Constructors ///////////////////////////////////////////////////////////
64
65 /*-------------------------------------------------------------------------*
66 * constructor
67 *-------------------------------------------------------------------------*/
68 public HBA2()
69 {
70 if (logger.isDebugEnabled())
71 {
72 logger.debug("Initialize " + this.getClass().getName() +
73 "with SMARTS pattern: " + DEFAULT);
74 }
75
76 descInfo = DescriptorHelper.generateDescInfo(DESC_KEY, this.getClass(),
77 DescriptorInfo.TYPE_NO_COORDINATES, "joelib.desc.StringInit",
78 "joelib.desc.result.IntResult");
79 }
80
81 //~ Methods ////////////////////////////////////////////////////////////////
82
83 /*-------------------------------------------------------------------------*
84 * public methods
85 *-------------------------------------------------------------------------*/
86 public String getDefaultSMARTS()
87 {
88 return DEFAULT;
89 }
90 }
91 ///////////////////////////////////////////////////////////////////////////////
92 // END OF FILE.
93 ///////////////////////////////////////////////////////////////////////////////