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 }