00001 import exceptions
00002
00003 Syns ={
00004 '"|1-4-beta-D-Glucan|"' : "GLC",
00005 "1-4-beta-D-Glucan" : "GLC",
00006 "L-glutamic acid" : "GLT",
00007 "glutamicacid":"GLT",
00008 "adenosine-phosphate" : "AMP",
00009 "glycine" : "GLY",
00010 "α-aminoglutaric acid" : "GLT",
00011 "glut" : "GLT",
00012 "L-methionine" : "MET",
00013 "tryptacin" : "TRP",
00014 "aspartate" : "L-ASPARTATE",
00015 "asparticacid" : "L-ASPARTATE",
00016 "guanosine-5'-monophosphate" : "GMP",
00017 "adenosine 5'-phosphate" : "AMP",
00018 "guanylic acid" : "GMP",
00019 "Arabinose":"ARABINOSE",
00020 "L-selenocysteine" : "L-SELENOCYSTEINE",
00021 "<I>N</I>-methyltryptophan" : "N-METHYLTRYPTOPHAN",
00022 "Cys" : "CYS",
00023 "γ-hydroxyisoeugenol" : "CONIFERYL-ALCOHOL",
00024 "4-hydroxy-3-methoxycinnamyl alcohol" : "CONIFERYL-ALCOHOL",
00025 "<i>N</i>-carbamoyl-L-glutamate" : "N-CARBAMYL-L-GLUTAMATE",
00026 "deoxythymidylate" : "TMP",
00027 "aspartic acid β-amide" : "ASN",
00028 "glumin" : "GLN",
00029 "carbamyl-aspartate" : "CARBAMYUL-L-ASPARTATE",
00030 "adenosine-monophosphate" : "AMP",
00031 "sinapyl-alcohol" : "SINAPYL-ALCOHOL",
00032 "guanosine-monophosphate" : "GMP",
00033 "(2S)-α-2-amino-4-methylvaleric acid" : "LEU",
00034 "<i>N</i>-carbamyl-L-glutamate" : "N-CARBAMYL-L-GLUTAMATE",
00035 "adenosine-5'-phosphate" : "AMP",
00036 "thymidylic acid" : "TMP",
00037 "lysine acid" : "LYS",
00038 "his" : "HIS",
00039 "L-Glutamate" : "GLT",
00040 "D" : "L-ASPARTATE",
00041 "L-valine" : "VAL",
00042 "H" : "HIS",
00043 "L" : "LEU",
00044 "glutaminic acid" : "GLT",
00045 "P" : "PRO",
00046 "Deoxythymidylic acid" : "TMP",
00047 "T" : "TMP",
00048 "valine" : "VAL",
00049 "L-leucine" : "LEU",
00050 "2-aminopentanedioic acid" : "GLT",
00051 "histidine" : "HIS",
00052 "carbamyul-aspartate" : "CARBAMYUL-L-ASPARTATE",
00053 "5'-adenylic acid" : "AMP",
00054 "Deoxythymidine 5'-phosphate" : "TMP",
00055 "thymidine-5'-phosphate" : "TMP",
00056 "guanosine-5'-phosphate" : "GMP",
00057 "adenylic acid" : "AMP",
00058 "cytidine-P" : "CMP",
00059 "glum" : "GLN",
00060 "thymidine-5'-monophosphate" : "TMP",
00061 "trp" : "TRP",
00062 "2-pyrrolidinecarboxylic acid" : "PRO",
00063 "α-amino-4-imidazoleproprionic acid" : "HIS",
00064 "alanine" : "L-ALPHA-ALANINE",
00065 "ser" : "SER",
00066 "phenylalanine" : "PHE",
00067 "(S)-α-amino-1H-imidazole-4-propanoic acid" : "HIS",
00068 "thymidine monophosphate" : "TMP",
00069 "L-tryptophan" : "TRP",
00070 "arg" : "ARG",
00071 "L-thr" : "THR",
00072 "carbamoyl-aspartate" : "CARBAMYUL-L-ASPARTATE",
00073 "proglumide" : "GLN",
00074 "<i>E</i>-coniferyl alcohol" : "CONIFERYL-ALCOHOL",
00075 "CMP" : "CMP",
00076 "L-ser" : "SER",
00077 "5'-Thymidylic acid" : "TMP",
00078 "uridylate" : "UMP",
00079 "L-aspartic acid" : "L-ASPARTATE",
00080 "Hexadecanoate (n-C16:0)" : "PALMITATE",
00081 "carbocysteine" : "CYS",
00082 "prol" : "PRO",
00083 "methionine" : "MET",
00084 "adenylate" : "AMP",
00085 "glutamine" : "GLN",
00086 "AMP" : "AMP",
00087 "L-threonine" : "THR",
00088 "1-amino-propane-1,3-dicarboxylic acid" : "GLT",
00089 "C" : "CMP",
00090 "asp" : "L-ASPARTATE",
00091 "L-ornithine" : "L-ORNITHINE",
00092 "G" : "GMP",
00093 "cytidine-5'-phosphate" : "CMP",
00094 "K" : "LYS",
00095 "2-amino-4-methylvaleric acid" : "LEU",
00096 "(-)-asparagine" : "ASN",
00097 "met" : "MET",
00098 "S" : "SER",
00099 "leu" : "LEU",
00100 "W" : "TRP",
00101 "5'-uridylic acid (8CI)(9CI)" : "UMP",
00102 "L-serine" : "SER",
00103 "α,δ-diaminovaleric acid" : "L-ORNITHINE",
00104 "L-lys" : "LYS",
00105 "ile" : "ILE",
00106 "gln" : "GLN",
00107 "coniferyl alcohol" : "CONIFERYL-ALCOHOL",
00108 "L-2,4-diamino-4-oxobutanoic acid" : "ASN",
00109 "gly" : "GLY",
00110 "uridine-monophosphate" : "UMP",
00111 "dTMP" : "TMP",
00112 "glt" : "GLT",
00113 "glu" : "GLT",
00114 "glyoxaline-5-alanine" : "HIS",
00115 "TMP" : "TMP",
00116 "2-aminoglutaramic acid" : "GLN",
00117 "L-methionine-(S)-S-oxide" : "CPD-8989",
00118 "iso-leucine" : "ILE",
00119 "isoleucine" : "ILE",
00120 "L-cysteine" : "CYS",
00121 "<i>N</i>-carbamoyl-L-aspartate" : "CARBAMYUL-L-ASPARTATE",
00122 "asparagine" : "ASN",
00123 "2-amino-5-guanidinovaleric acid" : "ARG",
00124 "hexadecanoate" : "PALMITATE",
00125 "cytidine-monophosphate" : "CMP",
00126 "5'-cytidylic acid" : "CMP",
00127 "glutacid" : "GLT",
00128 "(S)-2,4-diamino-4-oxobutanoic acid" : "ASN",
00129 "guanylate" : "GMP",
00130 "val" : "VAL",
00131 "thre" : "THR",
00132 "L-asparatamine" : "ASN",
00133 "agedoite" : "ASN",
00134 "2-amino-3-hydroxybutyric acid" : "THR",
00135 "UMP" : "UMP",
00136 "tyrosine" : "TYR",
00137 "α-aminosuccinamic acid" : "ASN",
00138 "(S)-asparagine" : "ASN",
00139 "L-α-alanine" : "L-ALPHA-ALANINE",
00140 "N-carbamoyl-L-aspartate" : "CARBAMYUL-L-ASPARTATE",
00141 "trofan" : "TRP",
00142 "F" : "PHE",
00143 "uridine-phosphate" : "UMP",
00144 "L-histidine" : "HIS",
00145 "arginine" : "ARG",
00146 "carbamyl-L-aspartate" : "CARBAMYUL-L-ASPARTATE",
00147 "L-glutamate" : "GLT",
00148 "L-phenylalanine" : "PHE",
00149 "R" : "ARG",
00150 "cytidylate" : "CMP",
00151 "V" : "VAL",
00152 "tryptophan" : "TRP",
00153 "2, 5-diaminovaleric acid" : "L-ORNITHINE",
00154 "GMP" : "GMP",
00155 "5'-UMP" : "UMP",
00156 "cytidine-phosphate" : "CMP",
00157 "5'-AMP" : "AMP",
00158 "glutamic acid 5-amide" : "GLN",
00159 "Ornithine" : "L-ORNITHINE",
00160 "cysteine" : "CYS",
00161 "altheine" : "ASN",
00162 "L-isoleucine" : "ILE",
00163 "cytidine-5'-monophosphate" : "CMP",
00164 "L-arginine" : "ARG",
00165 "asparagine acid" : "ASN",
00166 "aminoacetic acid" : "GLY",
00167 "guanosine-phosphate" : "GMP",
00168 "2-amino-3-indolylpropanic acid" : "TRP",
00169 "lys" : "LYS",
00170 "coniferol" : "CONIFERYL-ALCOHOL",
00171 "pro" : "PRO",
00172 "uridine-5'-monophosphate" : "UMP",
00173 "palmitate" : "PALMITATE",
00174 "guanosine monophosphate" : "GMP",
00175 "L-lysine" : "LYS",
00176 "L-proline" : "PRO",
00177 "seleno-cysteine" : "L-SELENOCYSTEINE",
00178 "4-(3-hydroxy-1-propenyl)-2-methoxyphenol" : "CONIFERYL-ALCOHOL",
00179 "glutamate" : "GLT",
00180 "lysine" : "LYS",
00181 "L-aspartate" : "L-ASPARTATE",
00182 "L-methionine-(R)-S-oxide" : "CPD-8990",
00183 "2, 5-diaminopentanoic acid" : "L-ORNITHINE",
00184 "L-tyrosine" : "TYR",
00185 "uridine-5'-phosphate" : "UMP",
00186 "leucine" : "LEU",
00187 "coumaryl-alcohol" : "COUMARYL-ALCOHOL",
00188 "L-asparagine" : "ASN",
00189 "5'-adenosine monophosphate" : "AMP",
00190 "L-glu" : "GLT",
00191 "proline" : "PRO",
00192 "serine" : "SER",
00193 "E" : "GLT",
00194 "cytidylic acid" : "CMP",
00195 "I" : "ILE",
00196 "M" : "MET",
00197 "L-β-asparagine" : "ASN",
00198 "phe" : "PHE",
00199 "3-(4-hydroxy-3-methoxyphenyl)-2-propen-1-ol" : "CONIFERYL-ALCOHOL",
00200 "Q" : "GLN",
00201 "endophenyl" : "PHE",
00202 "U" : "UMP",
00203 "2,6-diaminohexanoic acid" : "LYS",
00204 "Y" : "TYR",
00205 "threonine" : "THR",
00206 "tyr" : "TYR",
00207 "thymidine-phosphate" : "TMP",
00208 "2, 5-diaminopentanoate" : "L-ORNITHINE",
00209 "adenosine 5'-monophosphate" : "AMP",
00210 "carbamyul-L-aspartate" : "CARBAMYUL-L-ASPARTATE",
00211 "L-glutamine" : "GLN",
00212 "thr" : "THR",
00213 "butanoic acid, 2,4-diamino-4-oxo-, (S)-" : "ASN",
00214 "(2S)-α-leucine" : "LEU",
00215 "Thymidylate" : "TMP",
00216 "palmitic acid" : "PALMITATE",
00217 "2-aminosuccinamic acid, L-" : "ASN",
00218 "2,4-diamino-4-oxobutanoic acid, (S)-" : "ASN",
00219 "L-alanine" : "L-ALPHA-ALANINE",
00220 "aspartic acid" : "L-ASPARTATE",
00221 "Cysteine" : "CYS",
00222 "Aspartate" : "ASP",
00223 "Asparagine" : "ASN",
00224 "Glutamate" : "GLU",
00225 "Glutamine" : "GLN",
00226 "Serine" : "SER",
00227 "Glycine" : "GLY",
00228 "Threonine" : "THR",
00229 "Histidine" : "HIS",
00230 "Alanine" : "ALA",
00231 "Tyrosine" : "TYR",
00232 "Arginine" : "ARG",
00233 "Valine" : "VAL",
00234 "Tryptophan" : "TRP",
00235 "Methionine" : "MET",
00236 "Phenylalannine" : "PHE",
00237 "Isoleucine" : "ILE",
00238 "Leucine" : "LEU",
00239 "Lysine" : "LYS",
00240 "ALA": "L-ALPHA-ALANINE",
00241 "ASP": "L-ASPARTATE",
00242 "GLU": "GLT",
00243 "Glucose": "GLC",
00244 "|1-4-alpha-D-Glucan|":"GLC",
00245 "1-4-alpha-D-Glucan":"GLC",
00246 "x_Starch":"GLC",
00247 "NH4":"AMMONIUM",
00248 "NO3":"NITRATE",
00249 "SO4": "SULFATE",
00250 "SULPHATE": "SULFATE",
00251 "homoserine":"HOMO-SER",
00252 "ornithine":"L-ORNITHINE",
00253 "b-alanine":"B-ALANINE",
00254 "g-aminobutyricacid":"4-AMINO-BUTYRATE"
00255
00256 }
00257
00258 MolWts = {
00259 "DAMP" : 331.224 ,
00260 "DCMP" : 307.199 ,
00261 "DGMP" : 347.224 ,
00262 "TMP" : 322.211,
00263 "ILE" : 131.174,
00264 "UMP" : 324.183,
00265 "GLN" : 146.146,
00266 "L-ORNITHINE" : 132.162,
00267 "GLT" : 147.13,
00268 "CMP" : 323.199,
00269 "CYS" : 121.154,
00270 "HIS" : 154.148,
00271 "SER" : 105.093,
00272 "LYS" : 146.189,
00273 "PRO" : 115.132,
00274 "AMP" : 347.224,
00275 "N-CARBAMYL-L-GLUTAMATE" : 190.155,
00276 "ASN" : 132.119,
00277 "L-ASPARTATE" : 133.104,
00278 "VAL" : 117.147,
00279 "THR" : 119.12,
00280 "N-METHYLTRYPTOPHAN" : 218.255,
00281 "TRP" : 204.228,
00282 "GMP" : 363.223,
00283 "L-SELENOCYSTEINE" : 168.054,
00284 "CONIFERYL-ALCOHOL" : 180.203,
00285 "CARBAMYUL-L-ASPARTATE" : 176.129,
00286 "PALMITATE" : 256.428,
00287 "PHE" : 165.191,
00288 "MET" : 149.207,
00289 "COUMARYL-ALCOHOL" : 150.177,
00290 "SINAPYL-ALCOHOL" : 210.229,
00291 "LEU" : 131.174,
00292 "ARG" : 174.202,
00293 "L-ALPHA-ALANINE" : 89.094,
00294 "TYR" : 181.191,
00295 "GLY" :75.067,
00296 "GLC":180.157,
00297 "AMMONIUM":18.038,
00298 "NITRATE":62.005,
00299 "SULFATE":96.058,
00300 "HOMO-SER":119.12,
00301 "B-ALANINE":89.094,
00302 "ARABINOSE":150.131,
00303 "4-AMINO-BUTYRATE":103.121,
00304 "ARABINOSE" : 150.131,
00305 "LINOLEIC_ACID" : 280.45,
00306 "FUM":116.073,
00307 "SUCROSE":342.299,
00308 'ALPHA-GLUCOSE':180.157,
00309 "CIT":192.125,
00310 "MAL": 134.088,
00311 "4-AMINO-BUTYRATE":103.121,
00312 "SUC": 118.089,
00313 }
00314
00315 def Syn2Metacyc(met):
00316 if MolWts.has_key(met):
00317 return met
00318 return Syn2Metacyc(Syns[met])
00319
00320
00321 def MolWt(Compound):
00322
00323 if MolWts.has_key(Compound):
00324 return MolWts[Compound]
00325 if Syns.has_key(Compound):
00326 return MolWt(Syns[Compound])
00327 print Compound, "not found"
00328
00329
00330
