1 /*
2 * Copyright 2006-2010 Sam Adams <sea36 at users.sourceforge.net>
3 *
4 * This file is part of JNI-InChI.
5 *
6 * JNI-InChI is free software: you can redistribute it and/or modify
7 * it under the terms of the GNU Lesser General Public License as published
8 * by the Free Software Foundation, either version 3 of the License, or
9 * (at your option) any later version.
10 *
11 * JNI-InChI is distributed in the hope that it will be useful,
12 * but WITHOUT ANY WARRANTY; without even the implied warranty of
13 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
14 * GNU Lesser General Public License for more details.
15 *
16 * You should have received a copy of the GNU Lesser General Public License
17 * along with JNI-InChI. If not, see <http://www.gnu.org/licenses/>.
18 */
19 package net.sf.jniinchi;
20
21
22 /**
23 * Type-safe enumeration of InChI options. See <tt>inchi_api.h</tt>.
24 * @author Sam Adams
25 */
26 public enum INCHI_OPTION {
27
28 /**
29 * Use Chiral Flag.
30 */
31 SUCF,
32
33 /**
34 * Set Chiral Flag.
35 */
36 ChiralFlagON,
37
38 /**
39 * Set Not-Chiral Flag.
40 */
41 ChiralFlagOFF,
42
43 /**
44 * Exclude stereo (Default: Include Absolute stereo).
45 */
46 SNon,
47
48 /**
49 * Absolute stereo.
50 */
51 SAbs,
52
53 /**
54 * Relative stereo.
55 */
56 SRel,
57
58 /**
59 * Racemic stereo.
60 */
61 SRac,
62
63 /**
64 * Include omitted unknown/undefined stereo.
65 */
66 SUU,
67
68 /**
69 * Narrow end of wedge points to stereocentre (default: both).
70 */
71 NEWPS,
72
73 /**
74 * Include reconnected bond to metal results.
75 */
76 RecMet,
77
78 /**
79 * Mobile H Perception Off (Default: On).
80 */
81 FixedH,
82
83 /**
84 * Omit auxiliary information (default: Include).
85 */
86 AuxNone,
87
88 /**
89 * Disable Aggressive Deprotonation (for testing only).
90 */
91 NoADP,
92
93 /**
94 * Compressed output.
95 */
96 Compress,
97
98 /**
99 * Overrides inchi_Atom::num_iso_H[0] == -1.
100 */
101 DoNotAddH,
102
103 /**
104 * Set time-out per structure in seconds; W0 means unlimited. In InChI
105 * library the default value is unlimited
106 */
107 Wnumber,
108
109 /**
110 * Output SDfile instead of InChI.
111 */
112 OutputSDF,
113
114 /**
115 * Warn and produce empty InChI for empty structure.
116 */
117 WarnOnEmptyStructure,
118
119 /**
120 * Fix bug leading to missing or undefined sp3 parity.
121 */
122 FixSp3Bug,
123
124 /**
125 * Same as FixSp3Bug.
126 */
127 FB,
128
129 /**
130 * Include Phosphines Stereochemistry.
131 */
132 SPXYZ,
133
134 /**
135 * Include Arsines Stereochemistry
136 */
137 SAsXYZ;
138
139 /* -- DOESN'T WORK
140 * Generate InChIKey
141 * /
142 Key,
143 */
144
145 public static INCHI_OPTION valueOfIgnoreCase(String string) {
146 for (INCHI_OPTION option : INCHI_OPTION.values()) {
147 if (option.name().equalsIgnoreCase(string)) {
148 return option;
149 }
150 }
151 return null;
152 }
153
154 }