diff --git a/Exemple/Results Directory/tmp_species_traduction.inp b/Exemple/Results Directory/tmp_species_traduction.inp new file mode 100644 index 0000000000000000000000000000000000000000..93e4b535dfe796d2fff51ab351b5e11dbeaee9e4 --- /dev/null +++ b/Exemple/Results Directory/tmp_species_traduction.inp @@ -0,0 +1,846 @@ +! TEMPORARY TRADUCTION FILE +! Choose an isomer for every line commented by a "!CHECK" and rename the file into tmp_speces_traduction.inp +! Made with 450 permutations allowed. +! [X, Y, Z] : +! X = error between species to trad and the traduction +! Y = error of the best fit for all isomers +! Z = error of the second best fit for all isomers +! +! ar1 +! +ar = ar +! +! he1 +! +he = he +! +! h1 +! +h = h +! +! h2 +! +h2 = h2 +! +! o1 +! +o = o +! +! o1 h1 +! +oh = oh !diff<0.1 +oh* = None !diff<0.1 +! +! o1 h2 +! +h2o = h2o +! +! o2 +! +o2 = o2 +! +! o2 h1 +! +ho2 = ho2 +! +! o2 h2 +! +h2o2 = h2o2 +! +! c1 +! +c = c +! +! c1 h1 +! +ch = ch !diff<0.1 +ch* = None !diff<0.1 +! +! c1 h2 +! +ch2 = ch2 !diff<0.1 +ch2(s) = ch2(s) !diff<0.1 +! +! c1 h3 +! +ch3 = ch3 +! +! c1 h4 +! +ch4 = ch4 +! +! c1 o1 +! +co = co +! +! c1 o1 h1 +! +hco = hco +! +! c1 o1 h2 +! +ch2o = ch2o !diff<0.1 +hcoh = None !diff<0.1 +! +! c1 o1 h3 +! +ch2oh = ch2oh !diff<0.1 +ch3o = ch3o !diff<0.1 +! +! c1 o1 h4 +! +ch3oh = ch3oh +! +! c1 o2 +! +co2 = co2 +! +! c1 o2 h1 +! +hoco = None !diff<0.1 +ocho = ocho !diff<0.1 +! +! c1 o2 h2 +! +hocho = hocho +! +! c1 o2 h3 +! +hoch2o = hoch2o !WATCHOUT [0.0, 0.010514918242965004, 1.2095874158483622] +ch3o2 = ch3o2 !diff<0.1 +ch2o2h = ch2o2h !WATCHOUT [0.0, 0.010514918242965004, 1.2095874158483622] +! +! c1 o2 h4 +! +ch3o2h = ch3o2h +! +! c1 o3 h1 +! +o2cho = o2cho +! +! c1 o3 h2 +! +ho2cho = ho2cho +! +! c1 o3 h3 +! +hoch2o2 = hoch2o2 +och2o2h = och2o2h +! +! c1 o3 h4 +! +hoch2o2h = hoch2o2h +! +! c2 h1 +! +c2h = c2h +! +! c2 h2 +! +c2h2 = c2h2 !diff<0.1 +h2cc = None !diff<0.1 +! +! c2 h3 +! +c2h3 = c2h3 +! +! c2 h4 +! +c2h4 = c2h4 +! +! c2 h5 +! +c2h5 = c2h5 +! +! c2 h6 +! +c2h6 = c2h6 +! +! c2 o1 h1 +! +hcco = hcco +! +! c2 o1 h2 +! +ch2co = ch2co !diff<0.1 +hccoh = hccoh !diff<0.1 +! +! c2 o1 h3 +! +ch3co = ch3co !Should be ok 1.7 +ch2cho = ch2cho !Should be ok 1.2 +c2h3o1-2 = c2h3o1-2 !None !Should be ok but look : [None, None, 'c2h3o1-2'] [0, 0.09223516257549348, 0.38807162852947746] 0.0 +c2h2oh = None !Should be ok but look : ['c2h3o1-2', 'c2h3o1-2', None] [0.0782080722915117, 0.09223516257549348, 0.38807162852947746] 1.6 +! +! c2 o1 h4 +! +ch3cho = ch3cho !diff<0.1 +c2h4o1-2 = c2h4o1-2 !diff<0.1 +c2h3oh = None !diff<0.1 +! +! c2 o1 h5 +! +pc2h4oh = pc2h4oh !Should be ok 3.1 +sc2h4oh = sc2h4oh !Should be ok 1.9 +c2h5o = c2h5o !Should be ok but look : ['c2h5o', 'c2h5o', 'ch3och2'] [0.005472672319888762, 0.03213305697725714, 0.12332351984960954] 1.5 +ch3och2 = ch3och2 !Should be ok but look : ['ch3och2', 'ch3och2', 'c2h5o'] [0.02117857390192125, 0.03213305697725714, 0.12332351984960954] 1.8 +! +! c2 o1 h6 +! +c2h5oh = c2h5oh !diff<0.1 +ch3och3 = ch3och3 !diff<0.1 +! +! c2 o2 h2 +! +chocho = hcohco +! +! c2 o2 h3 +! +ch3co2 = ch3co2 !WATCHOUT [0.0, 0.0005899674869619337, 0.009772808187196651] +ch3oco = ch3oco !diff<0.1 +ch2ocho = ch2ocho !WATCHOUT [0.0, 0.0005899674869619337, 0.009772808187196651] +! +! c2 o2 h4 +! +ch3ocho = ch3ocho !diff<0.1 +c2h3ooh = c2h3ooh !WATCHOUT [0.0, 0.001897237655023077, 46.59148558024384] +! +! c2 o2 h5 +! +c2h5o2 = c2h5o2 !diff<0.1 +c2h4o2h = c2h4o2h !WATCHOUT [0.0, 0.08956909594572054, 1.157367676738747] +ch3och2o = ch3och2o !WATCHOUT [0.0, 0.08956909594572054, 1.157367676738747] +! +! c2 o2 h6 +! +c2h5o2h = c2h5o2h +! +! c2 o3 h3 +! +ch3co3 = ch3co3 !WATCHOUT [0.0, 0.01913739139598684, 0.11098224077467238] +och2ocho = och2ocho !Should be ok but look : ['och2ocho', 'och2ocho', 'hoch2oco'] [0.01913739139598684, 0.01913739139598684, 0.11098224077467238] 2.3 +hoch2oco = hoch2oco !WATCHOUT [0.0, 0.01913739139598684, 0.11098224077467238] +o2ch2cho = None !Should be ok 0.0 +ho2ch2co = None !Should be ok 0.0 +! +! c2 o3 h4 +! +ch3co3h = ch3co3h +! +! c2 o3 h5 +! +o2c2h4oh = o2c2h4oh !WATCHOUT [0.0, 0.03652222837784032, 0.34895157471958804] +ch3och2o2 = ch3och2o2 !Should be ok but look : ['ch3och2o2', 'ch3och2o2', 'o2c2h4oh'] [0.01874390045642693, 0.03652222837784032, 0.34895157471958804] 4.1 +ch2och2o2h = ch2och2o2h !Should be ok 3.9 +! +! c2 o3 h6 +! +ch3och2o2h = ch3och2o2h +! +! c2 o4 h1 +! +o2cchooj = dhco2j +! +! c2 o4 h4 +! +ho2ch2ocho = ho2ch2ocho +! +! c2 o5 h5 +! +o2ch2och2o2h = o2ch2och2o2h +! +! c3 h2 +! +c3h2 = c3h2 ! !Should be ok but look : [None, None, 'c3h2'] [0, 0.16324642569132464, 0.21003140371373297] 0.0 +c3h2(s) = None !Should be ok but look : ['c3h2', 'c3h2', None] [0.16324642569132464, 0.16324642569132464, 0.21003140371373297] 22.4 +! +! c3 h3 +! +c3h3 = c3h3 +! +! c3 h4 +! +c3h4-a = c3h4-a !['c3h4-p', 'c3h4-a', 'c3h4-p'] ![0.0021966141651899376, 0.032703202064777274, 0.1154006207086556] 0.3 +! c3h4-p : 20 47/29 c3h4-a : 33 47/49 +c3h4-p = c3h4-p !['c3h4-a', 'c3h4-p', 'c3h4-a'] ![0.11537971288815152, 0.032703202064777274, 0.1154006207086556] 6.3 +! c3h4-p : 26 37/29 c3h4-a : 21 37/49 +cc3h4 = None !Should be ok 0.0 +! +! c3 h5 +! +c3h5-a = c3h5-a !Should be ok 0.7 +c3h5-t = c3h5-t !Should be ok but look : ['c3h5-t', 'c3h5-t', 'c3h5-s'] [0.0129254830507268, 0.030694823692058063, 0.09560352629211877] 1.8 +c3h5-s = c3h5-s !Should be ok but look : ['c3h5-s', 'c3h5-s', 'c3h5-t'] [0.0007322822218472233, 0.030694823692058063, 0.09560352629211877] 0.5 +! +! c3 h6 +! +c3h6 = c3h6 +! +! c3 h7 +! +nc3h7 = nc3h7 !diff<0.1 +ic3h7 = ic3h7 !diff<0.1 +! +! c3 h8 +! +c3h8 = c3h8 +! +! c3 o1 h3 +! +c2h3co = c2h3co +cj*cc*o = cjxccxo +! +! c3 o1 h4 +! +c2h3cho = c2h3cho +ch3chco = ch3chco +! +! c3 o1 h5 +! +ch3coch2 = ch3coch2 !['ch3chcho', 'ch3chcho', 'ch3coch2'] ![0.10119398290717493, 0.10161820514548173, 0.10777491532071092] 5.6 +! ch3coch2 : 14 14/33 c2h5co : 9 14/47 ch3chcho : 1 14/15 ch2ch2cho : 0 14/20 c3h5o : 0 14/13 ch2cch2oh : 5 14/13 +c2h5co = c2h5co !['ch3coch2', 'ch3coch2', 'c2h5co'] ![0.009275636925386656, 0.10161820514548173, 0.10777491532071092] 1.9 +! ch3coch2 : 10 25/33 c2h5co : 25 25/47 ch3chcho : 1 25/15 ch2ch2cho : 0 25/20 c3h5o : 0 25/13 ch2cch2oh : 5 25/13 +ch2ch2cho = ch2ch2cho !WATCHOUT [0.0, 0.10161820514548173, 0.10777491532071092] +c3h5o = c3h5o !WATCHOUT [0.0, 0.10161820514548173, 0.10777491532071092] +ch2cch2oh = ch2cch2oh +! +! c3 o1 h6 +! +ch3coch3 = ch3coch3 !['ch3coch3', 'ch3coch3', 'ch3coch3'] ![0.003017831669469848, 0.15360969622147772, 0.1753877819467763] 1.6 +! ch3coch3 : 21 21/62 c3h6o1-3 : 1 21/8 c3h5oh : 5 21/8 c3h6o1-2 : 1 21/10 c2h5cho : 12 21/73 ic3h5oh : 2 21/3 +c2h5cho = c2h5cho !['c2h5cho', 'c2h5cho', 'ic3h5oh'] ![0.15283378039718729, 0.15360969622147772, 0.1753877819467763] 4.2 +! ch3coch3 : 11 27/62 c3h6o1-3 : 0 27/8 c3h5oh : 5 27/8 c3h6o1-2 : 0 27/10 c2h5cho : 27 27/73 ic3h5oh : 1 27/3 +c3h6o1-3 = c3h6o1-3 !['c3h6o1-3', 'c3h6o1-3', 'c3h6o1-3'] ![0.009334041702063882, 0.15360969622147772, 0.1753877819467763] 2.1 +! ch3coch3 : 1 8/62 c3h6o1-3 : 8 8/8 c3h5oh : 0 8/8 c3h6o1-2 : 8 8/10 c2h5cho : 0 8/73 ic3h5oh : 0 8/3 +c3h6o1-2 = c3h6o1-2 !['c3h6o1-2', 'c3h6o1-2', 'c3h6o1-2'] ![0.01013109847126786, 0.15360969622147772, 0.1753877819467763] 1.0 +! ch3coch3 : 2 10/62 c3h6o1-3 : 9 10/8 c3h5oh : 0 10/8 c3h6o1-2 : 10 10/10 c2h5cho : 0 10/73 ic3h5oh : 0 10/3 +ic3h5oh = ic3h5oh !WATCHOUT [0.0, 0.15360969622147772, 0.1753877819467763] +c3h5oh = c3h5oh !['c3h5oh', 'c3h5oh', 'c3h5oh'] ![0.006237270560377284, 0.15360969622147772, 0.1753877819467763] 1.2 +! ch3coch3 : 5 7/62 c3h6o1-3 : 0 7/8 c3h5oh : 7 7/8 c3h6o1-2 : 0 7/10 c2h5cho : 5 7/73 ic3h5oh : 0 7/3 +! +! c3 o1 h7 +! +nc3h7o = nc3h7o !Should be ok but look : ['nc3h7o', 'nc3h7o', 'ic3h7o'] [0.08398695704889923, 0.08398695704889923, 0.11479501122359106] 2.9 +ic3h7o = ic3h7o !WATCHOUT [0.0, 0.08398695704889923, 0.11479501122359106] +c3h6oh = c3h6oh !WATCHOUT [0.0, 0.08398695704889923, 0.11479501122359106] +tc3h6oh = tc3h6oh !WATCHOUT [0.0, 0.08398695704889923, 0.11479501122359106] +! +! c3 o2 h3 +! +!CHECK hoc*ccj*o = cxocjcxo ! ATTENTION +! +! c3 o2 h4 +! +!CHECK hoc*cc*o = cxoccxo ! ATTENTION +! +! c3 o2 h6 +! +ac3h5ooh = ac3h5ooh +! +! c3 o2 h7 +! +c3h6ooh1-3 = c3h6ooh1-3 !WATCHOUT [0.0, 0.223100456881076, 0.223100456881076] +c3h6ooh1-2 = c3h6ooh1-2 !WATCHOUT [0.0, 0.223100456881076, 0.223100456881076] +c3h6ooh2-1 = c3h6ooh2-1 !WATCHOUT [0.0, 0.223100456881076, 0.223100456881076] +c3h6ooh2-2 = c3h6ooh2-2 !WATCHOUT [0.0, 0.223100456881076, 0.223100456881076] +nc3h7o2 = nc3h7o2 !['nc3h7o2', 'nc3h7o2', 'nc3h7o2'] ![0.2231599821541535, 0.2231599821541535, 0.2231599821541535] 4.8 +! c3h6ooh2-2 : 2 58/2 ic3h7o2 : 43 58/44 c3h6ooh2-1 : 3 58/6 nc3h7o2 : 44 58/44 c3h6ooh1-3 : 2 58/4 c3h6ooh1-2 : 3 58/5 +ic3h7o2 = ic3h7o2 !WATCHOUT [0.0, 0.223100456881076, 0.223100456881076] +! +! c3 o2 h8 +! +nc3h7o2h = nc3h7o2h !diff<0.1 +ic3h7o2h = ic3h7o2h !WATCHOUT [0.0, 0.001166635907319654, 0.028318129611843018] +! +! c3 o3 h5 +! +ch3coch2o2 = ch3coch2o2 +! +! c3 o3 h6 +! +c3ket12 = c3ket12 +c3ket13 = c3ket13 +c3ket21 = c3ket21 +! +! c3 o3 h7 +! +hoc3h6o2 = hoc3h6o2 +! +! c3 o4 h7 +! +c3h6ooh1-2o2 = c3h6ooh1-2o2 +c3h6ooh1-3o2 = c3h6ooh1-3o2 +c3h6ooh2-1o2 = c3h6ooh2-1o2 +c3h51-2,3ooh = c3h51-2,3ooh +c3h52-1,3ooh = c3h52-1,3ooh +! +! c4 h2 +! +c4h2 = c4h2 +! +! c4 h3 +! +c4h3-i = None !diff<0.1 +c4h3-n = nc4h3 !diff<0.1 +! +! c4 h4 +! +c4h4 = c4h4 +! +! c4 h5 +! +c4h5-n = nc4h5 !diff<0.1 +c4h5-i = c4h5 !WATCHOUT [0.0, 0.00433522876591631, 0.1762022381880314] +c4h5-2 = None !diff<0.1 +! +! c4 h6 +! +c4h6 = c4h6 !['c4h6', 'ch2cchch3', 'ch2cchch3'] ![0.00920103351222573, 1.2429604781196872, 1.5624136527166466] 0.5 +! ch2cchch3 : 0 63/3 c4h6 : 20 63/47 +c4h612 = ch2cchch3 !Should be ok but look : [None, None, 'c4h6'] [0, 1.2429604781196872, 1.5624136527166466] 0.0 +!CHECK c4h6-2 = ['ch2cchch3', 'c4h6', None] ![1.7769895169972536, 1.2429604781196872, 1.5624136527166466] 25.5 +! ch2cchch3 : 0 7/3 c4h6 : 0 7/47 +! +! c4 h7 +! +c4h71-1 = c4h71-1 !Should be ok 1.0 +c4h71-2 = c4h71-2 !Should be ok 0.8 +c4h71-3 = c4h71-3 !['c4h71-3', 'ic4h7', 'ic4h7'] ![0.05208737005276926, 0.02851743243733546, 0.036088078017379746] 3.1 +! c4h71-4 : 13 53/21 c4h71-1 : 4 53/8 c4h72-2 : 0 53/5 ic4h7-i1 : 0 53/7 ic4h7 : 24 53/56 c4h71-3 : 51 53/67 c4h71-2 : 4 53/9 +c4h71-4 = c4h71-4 !Should be ok 0.6 +c4h72-2 = c4h72-2 !Should be ok but look : ['c4h72-2', 'c4h72-2', 'c4h71-2'] [0.0005536791751076464, 0.02851743243733546, 0.036088078017379746] 0.6 +ic4h7 = ic4h7 !['ic4h7', 'c4h71-3', 'c4h71-3'] ![0.0005983044446752468, 0.02851743243733546, 0.036088078017379746] 0.5 +! c4h71-4 : 5 36/21 c4h71-1 : 2 36/8 c4h72-2 : 1 36/5 ic4h7-i1 : 1 36/7 ic4h7 : 36 36/56 c4h71-3 : 20 36/67 c4h71-2 : 3 36/9 +! +! c4 h8 +! +c4h8-1 = c4h8-1 !Should be ok 0.7 +c4h8-2 = c4h8-2 !['c4h8-2', 'ic4h8', 'c4h8-2'] ![0.0001198587085541333, 0.022956371555866485, 0.03930212536267332] 0.3 +! c4h8-1 : 22 23/70 ic4h8 : 15 23/93 c4h8-2 : 22 23/25 +ic4h8 = ic4h8 !['ic4h8', 'c4h8-2', 'ic4h8'] ![0.03866198946125357, 0.022956371555866485, 0.03930212536267332] 1.4 +! c4h8-1 : 24 38/70 ic4h8 : 38 38/93 c4h8-2 : 20 38/25 +! +! c4 h9 +! +pc4h9 = pc4h9 !WATCHOUT [0.0, 0.016812574008072664, 0.038508085254037594] +sc4h9 = sc4h9 !WATCHOUT [0.0, 0.016812574008072664, 0.038508085254037594] +ic4h9 = ic4h9 !Should be ok 2.4 +tc4h9 = tc4h9 !Should be ok 0.5 +! +! c4 h10 +! +c4h10 = c4h10 !WATCHOUT [0.0, 0.002162450140312601, 0.042522625673294984] +ic4h10 = ic4h10 !diff<0.1 +! +! c4 o1 h4 +! +c4h4o = None !diff<0.1 +vk = cxccxcxo !diff<0.1 +! +! c4 o1 h5 +! +sc3h5co = sc3h5co !WATCHOUT [0.0, 0.1684809535437561, 0.1684809535437561] +ic3h5co = ic3h5co !WATCHOUT [0.0, 0.1684809535437561, 0.1684809535437561] +ch3chchco = ac3h5co !['ac3h5co', 'ic3h5co', 'ic3h5co'] ![0.19862250738994067, 0.1684809535437561, 0.1684809535437561] 11.4 +! sc3h5co : 3 6/7 ic3h5co : 3 6/9 cxcccjxo : 0 6/2 c2h3chcho : 1 6/8 cxocxccj : 0 6/3 ac3h5co : 1 6/5 +ch2chchcho = cxocxccj !['cxcccjxo', '', ''] ![0.19862250738994067, 0.1684809535437561, 0.1684809535437561] 11.4 +! sc3h5co : 3 8/7 ic3h5co : 3 8/9 cxcccjxo : 0 8/2 c2h3chcho : 1 8/8 cxocxccj : 0 8/3 ac3h5co : 1 8/5 +c*ccjc*o = c2h3chcho !['c2h3chcho', 'ac3h5co', 'cxcccjxo'] ![4.337817483036069e-05, 0.1684809535437561, 0.1684809535437561] 0.1 +! sc3h5co : 1 3/7 ic3h5co : 1 3/9 cxcccjxo : 0 3/2 c2h3chcho : 3 3/8 cxocxccj : 0 3/3 ac3h5co : 1 3/5 +! +! c4 o1 h6 +! +c2h3coch3 = c2h3coch3 !WATCHOUT [0.0, 0.2506091606130641, 0.25061468466838377] +c2h5chco = c2h5chco !WATCHOUT [0.0, 0.2506091606130641, 0.25061468466838377] +sc3h5cho = sc3h5cho !WATCHOUT [0.0, 0.2506091606130641, 0.25061468466838377] +ic3h5cho = ic3h5cho !WATCHOUT [0.0, 0.2506091606130641, 0.25061468466838377] +ic3h6co = ic3h6co !WATCHOUT [0.0, 0.2506091606130641, 0.25061468466838377] +!CHECK c4h6o25 = ['ac3h5cho', None, None] ![0.8356177120371499, 0.2506091606130641, 0.25061468466838377] 6.9 +! ic3h5cho : 0 2/44 sc3h5cho : 0 2/13 ic3h6co : 0 2/12 ac3h5cho : 0 2/13 c2h3coch3 : 0 2/70 c2h5chco : 0 2/6 +!CHECK c2h3choch2 = [None, None, None] ![0, 0.2506091606130641, 0.25061468466838377] 0.0 +! ic3h5cho : 0 2/44 sc3h5cho : 0 2/13 ic3h6co : 0 2/12 ac3h5cho : 0 2/13 c2h3coch3 : 0 2/70 c2h5chco : 0 2/6 +!CHECK c4h6o23 = [None, None, None] ![0, 0.2506091606130641, 0.25061468466838377] 0.0 +! ic3h5cho : 0 4/44 sc3h5cho : 0 4/13 ic3h6co : 0 4/12 ac3h5cho : 0 4/13 c2h3coch3 : 0 4/70 c2h5chco : 0 4/6 +ch3chchcho = ac3h5cho ![None, 'c2h3coch3', 'c2h3coch3'] ![0, 0.2506091606130641, 0.25061468466838377] 0.0 +! ic3h5cho : 4 12/44 sc3h5cho : 4 12/13 ic3h6co : 0 12/12 ac3h5cho : 0 12/13 c2h3coch3 : 0 12/70 c2h5chco : 0 12/6 +! +! c4 o1 h7 +! +c4h7o = c4h7o +c2h5coch2 = c2h5coch2 +ch2ch2coch3 = ch2ch2coch3 +ch3chcoch3 = ch3chcoch3 +nc3h7co = nc3h7co +c3h6cho-1 = c3h6cho-1 +c3h6cho-2 = c3h6cho-2 +c3h6cho-3 = c3h6cho-3 +ic4h7o = ic4h7o +tc3h6cho = tc3h6cho +ic3h6cho = ic3h6cho +ic3h7co = ic3h7co +ic4h6oh = ic4h6oh +! +! c4 o1 h8 +! +c4h8o1-2 = c4h8o1-2 +c4h8o1-3 = c4h8o1-3 +c4h8o1-4 = c4h8o1-4 +c4h8o2-3 = c4h8o2-3 +ic4h8o = ic4h8o +cc4h8o = cc4h8o +ic3h7cho = ic3h7cho +ic4h7oh = ic4h7oh +c2h5coch3 = c2h5coch3 !Maybe too much isomers. Be careful. Error = [0.0027272423906097455] 0.9 +! c4h8o1-2 : 1 31/10 ic4h8o : 19 31/11 nc3h7cho : 25 31/34 c2h5coch3 : 31 31/33 ic4h7oh : 15 31/24 c4h8o2-3 : 1 31/9 cc4h8o : 1 31/7 c4h8o1-3 : 1 31/8 c4h8o1-4 : 1 31/7 ic3h7cho : 21 31/43 +nc3h7cho = nc3h7cho !Maybe too much isomers. Be careful. Error = [0.04736014880893812] 2.3 +! c4h8o1-2 : 1 18/10 ic4h8o : 16 18/11 nc3h7cho : 18 18/34 c2h5coch3 : 18 18/33 ic4h7oh : 11 18/24 c4h8o2-3 : 1 18/9 cc4h8o : 1 18/7 c4h8o1-3 : 1 18/8 c4h8o1-4 : 1 18/7 ic3h7cho : 16 18/43 +! +! c4 o1 h9 +! +pc4h9o = pc4h9o !WATCHOUT [0.0, 0.15546841520560883, 0.15847803487114234] +sc4h9o = sc4h9o !WATCHOUT [0.0, 0.15546841520560883, 0.15847803487114234] +pc4h8oh = pc4h8oh !WATCHOUT [0.0, 0.15546841520560883, 0.15847803487114234] +sc4h8oh = sc4h8oh !WATCHOUT [0.0, 0.15546841520560883, 0.15847803487114234] +tc4h9o = tc4h9o !['tc4h9o', 'tc4h9o', 'tc4h9o'] ![0.06120233861168352, 0.15546841520560883, 0.15847803487114234] 4.7 +! ic4h8oh : 0 31/4 sc4h8oh : 0 31/2 sc4h9o : 27 31/31 ic4h9o : 29 31/37 pc4h9o : 29 31/30 tc4h9o : 31 31/31 pc4h8oh : 0 31/2 +ic4h9o = ic4h9o !['ic4h9o', 'ic4h9o', 'ic4h9o'] ![0.14291501626842582, 0.15546841520560883, 0.15847803487114234] 4.1 +! ic4h8oh : 1 37/4 sc4h8oh : 0 37/2 sc4h9o : 26 37/31 ic4h9o : 37 37/37 pc4h9o : 29 37/30 tc4h9o : 30 37/31 pc4h8oh : 0 37/2 +ic4h8oh = ic4h8oh !WATCHOUT [0.0, 0.1554004349610944, 0.15836796568096256] +! +! c4 o2 h5 +! +oc4h5o = cxocccjxo !diff<0.1 +! +! c4 o2 h6 +! +oc4h6o = cxocccxo +! +! c4 o2 h7 +! +tc3h6ocho = tc3h6ocho +! +! c4 o2 h8 +! +ic4h7ooh = ic4h7ooh +tc3h6ohcho = tc3h6ohcho +! +! c4 o2 h9 +! +pc4h9o2 = pc4h9o2 +sc4h9o2 = sc4h9o2 +c4h8ooh1-1 = c4h8ooh1-1 +c4h8ooh1-2 = c4h8ooh1-2 +c4h8ooh1-3 = c4h8ooh1-3 +c4h8ooh1-4 = c4h8ooh1-4 +c4h8ooh2-1 = c4h8ooh2-1 +c4h8ooh2-2 = c4h8ooh2-2 +c4h8ooh2-3 = c4h8ooh2-3 +c4h8ooh2-4 = c4h8ooh2-4 +ic4h9o2 = ic4h9o2 +tc4h8o2h-i = tc4h8o2h-i +ic4h8o2h-i = ic4h8o2h-i +ic4h8o2h-t = ic4h8o2h-t +tc4h9o2 = tc4h9o2 !Maybe too much isomers. Be careful. Error = [0.06331177844704028] 3.7 +! ic4h8o2h-i : 1 47/4 pc4h9o2 : 39 47/47 c4h8ooh1-4 : 1 47/3 c4h8ooh2-2 : 0 47/1 c4h8ooh2-4 : 1 47/4 c4h8ooh2-1 : 2 47/5 ic4h8o2h-t : 2 47/6 c4h8ooh1-3 : 1 47/4 c4h8ooh2-3 : 2 47/4 ic4h9o2 : 45 47/48 tc4h9o2 : 47 47/47 c4h8ooh1-2 : 2 47/4 tc4h8o2h-i : 2 47/5 sc4h9o2 : 37 47/48 c4h8ooh1-1 : 0 47/1 +! +! c4 o2 h10 +! +pc4h9o2h = pc4h9o2h !WATCHOUT [0.0, 0.001358573952967858, 0.011459600469185507] +sc4h9o2h = sc4h9o2h !WATCHOUT [0.0, 0.001358573952967858, 0.011459600469185507] +ic4h9o2h = ic4h9o2h !WATCHOUT [0.0, 0.001358573952967858, 0.011459600469185507] +tc4h9o2h = tc4h9o2h !Should be ok 0.7 +! +! c4 o3 h7 +! +ch3choococh3 = ch3choococh3 +ch2choohcoch3 = ch2choohcoch3 +tc3h6o2cho = tc3h6o2cho +tc3h6o2hco = tc3h6o2hco +ic3h5o2hcho = ic3h5o2hcho +! +! c4 o3 h8 +! +nc4ket12 = nc4ket12 +nc4ket13 = nc4ket13 +nc4ket14 = nc4ket14 +nc4ket21 = nc4ket21 +nc4ket23 = nc4ket23 +nc4ket24 = nc4ket24 +ic4ketii = ic4ketii +ic4ketit = ic4ketit +! +! c4 o3 h9 +! +c4h8oh-1o2 = c4h8oh-1o2 +c4h8oh-2o2 = c4h8oh-2o2 +io2c4h8oh = io2c4h8oh +! +! c4 o4 h9 +! +c4h8ooh1-2o2 = c4h8ooh1-2o2 +c4h8ooh1-3o2 = c4h8ooh1-3o2 +c4h8ooh1-4o2 = c4h8ooh1-4o2 +c4h8ooh2-1o2 = c4h8ooh2-1o2 +c4h8ooh2-3o2 = c4h8ooh2-3o2 +c4h8ooh2-4o2 = c4h8ooh2-4o2 +tc4h8ooh-io2 = tc4h8ooh-io2 +ic4h8ooh-io2 = ic4h8ooh-io2 +ic4h8ooh-to2 = ic4h8ooh-to2 +tic4h7q2-i = tic4h7q2-i +iic4h7q2-i = iic4h7q2-i +iic4h7q2-t = iic4h7q2-t +! +! c5 h5 +! +c5h5 = cy13pd5j !diff<0.1 +c#cc*ccj = cjcxcc#c !diff<0.1 +! +! c5 h6 +! +c5h6 = cy13pd !diff<0.1 +c5h6-l = None !diff<0.1 +! +! c5 h7 +! +c*ccjc*c = cxccjcxc !['cxccjcxc', 'ic5h7', 'cxccxccj'] ![7.671176932168338e-07, 0.32787025630970595, 0.34274016710596666] 0.0 +! ic5h7 : 0 5/10 cxccxccj : 3 5/10 cxccjcxc : 3 5/2 cyc5h7u1 : 3 5/5 +c5h7 = cyc5h7u1 !['cyc5h7u1', 'cxccjcxc', 'cxccjcxc'] ![0.34830282629656095, 0.32787025630970595, 0.34274016710596666] 4.6 +! ic5h7 : 0 7/10 cxccxccj : 1 7/10 cxccjcxc : 1 7/2 cyc5h7u1 : 3 7/5 +c*cc*ccj = cxccxccj !['cxccxccj', 'cxccxccj', 'cyc5h7u1'] ![1.961887211819581e-06, 0.32787025630970595, 0.34274016710596666] 0.0 +! ic5h7 : 2 7/10 cxccxccj : 7 7/10 cxccjcxc : 1 7/2 cyc5h7u1 : 3 7/5 +! +! c5 h8 +! +c*cc*cc = cxccxcc !diff<0.1 +! +! c5 o1 h3 +! +c5h3o = cpdjone +! +! c5 o1 h4 +! +c5h4o = cypdone +! +! c5 o1 h5 +! +c5h5o = cyc5h5oj !diff<0.1 +c5h4oh = cyc5h4oh !diff<0.1 +cj*cc*cc*o = oxccxccxcj !diff<0.1 +c*cc*ccj*o = oxcjcxccxc !diff<0.1 +! +! c5 o1 h6 +! +c5h5oh = cyc5h5oh +! +! c5 o1 h7 +! +!CHECK c*ccjc*coh = ['ic3h5chcho', 'ic3h5chcho', 'c4h6cho2-11'] ![0.004924733474777585, 0.004924733474777585, 0.005291681686872711] 0.7 +! c4h6cho1-44 : 0 2/4 c4h6cho1-43 : 0 2/7 c4h7co1-2 : 0 2/4 sc2h4coc2h3 : 0 2/4 c4h7co2-2 : 0 2/4 ic5h7o : 0 2/3 ic3h5coch2 : 0 2/7 c4h6cho1-23 : 0 2/4 c4h7co1-1 : 0 2/4 ac3h4ch2cho : 1 2/5 ic3h5chcho : 0 2/4 pc2h4coc2h3 : 0 2/4 c4h6cho1-24 : 0 2/4 ic3h6chco : 0 2/1 c4h6cho2-21 : 0 2/4 ac3h4coch3 : 0 2/7 c4h6cho2-11 : 0 2/4 c4h7co2-1 : 0 2/4 c4h6cho1-14 : 0 2/4 ic4h7co : 0 2/5 c4h6cho2-24 : 0 2/4 c4h6cho1-13 : 0 2/4 ac3h5chcho : 0 2/1 c4h7co1-4 : 0 2/4 +! +! c5 o1 h8 +! +c*cc*ccoh = cxccxccoh !diff<0.1 +! +! c5 o1 h9 +! +tc4h8cho = tc4h8cho +! +! c5 o2 h7 +! +oc5h7o = cxocccjcxo +! +! c5 o3 h9 +! +o2c4h8cho = o2c4h8cho +o2hc4h8co = o2hc4h8co +! +! c6 h4 +! +!CHECK l-c6h4 = [None, None, None] ![0, 1.3919458560059883, 1.442879004595826] 0.0 +! c6h4 : 1 7/2 +!CHECK c-c6h4 = ['c6h4', 'c6h4', None] ![1.3919458560059883, 1.3919458560059883, 1.442879004595826] 35.3 +! c6h4 : 1 3/2 +!CHECK o-c6h4 = [None, None, 'c6h4'] ![0, 1.3919458560059883, 1.442879004595826] 0.0 +! c6h4 : 0 2/2 +! +! c6 h5 +! +c6h5 = c6h5 +! +! c6 h6 +! +c6h6 = c6h6 !diff<0.1 +fulvene = fulvene !diff<0.1 +! +! c6 h8 +! +c5h5ch3 = ch3cy24pd +! +! c6 o1 h5 +! +c6h5o = c6h5oj !diff<0.1 +c6h4oh = c6h4oh !diff<0.1 +! +! c6 o1 h6 +! +c6h5oh = c6h5oh +! +! c6 o2 h4 +! +p-c6h4o2 = oc6h4o !diff<0.1 +o-c6h4o2 = None !diff<0.1 +! +! c6 o2 h5 +! +c6h5oo = c6h5o2 !['c6h5o2', 'c6jyoo', 'c6jyoo'] ![0.16375839377112977, 2.649702531863828, 2.714214371580243] 10.2 +! c6jyoo : 0 4/2 rodc6jdo : 0 4/6 c6h5o2 : 2 4/4 yoc6jdo : 1 4/3 +!CHECK oc6h4oh = ['yoc6jdo', 'yoc6jdo', 'yoc6jdo'] ![0.8200580111261373, 2.649702531863828, 2.714214371580243] 25.4 +! c6jyoo : 0 4/2 rodc6jdo : 1 4/6 c6h5o2 : 1 4/4 yoc6jdo : 0 4/3 +!CHECK p-oc6h5oj = ['c6jyoo', 'c6h5o2', 'rodc6jdo'] ![4.458683652408145, 2.649702531863828, 2.714214371580243] 70.7 +! c6jyoo : 0 1/2 rodc6jdo : 1 1/6 c6h5o2 : 0 1/4 yoc6jdo : 0 1/3 +o-oc6h5oj = yoc6jdo !['rodc6jdo', 'rodc6jdo', 'c6h5o2'] ![0.24308929674356902, 2.649702531863828, 2.714214371580243] 18.6 +! c6jyoo : 0 2/2 rodc6jdo : 2 2/6 c6h5o2 : 0 2/4 yoc6jdo : 0 2/3 +! +! c7 h7 +! +c6h5ch2 = c6h5ch2j !diff<0.1 +c6h4ch3 = c6h4ch3 !diff<0.1 +! +! c7 h8 +! +c6h5ch3 = c6h5ch3 !diff<0.1 +! +! c7 o1 h5 +! +c6h5co = c6h5cjo +! +! c7 o1 h6 +! +c6h5cho = c6h5cho !diff<0.1 +! +! c7 o1 h7 +! +c6h5ch2o = c6h5ch2oj !WATCHOUT [0.0, 0.01644719487726268, 0.02004073912854906] +oc6h4ch3 = oc6h4ch3 !['hoc6h4ch2', 'oc6h4ch3', 'hoc6h4ch2'] ![0.00857876614486959, 0.01644719487726268, 0.02004073912854906] 2.5 +! oc6h4ch3 : 17 23/19 hoc6h4ch2 : 11 23/19 c6h5choh : 5 23/9 c6h5ch2oj : 8 23/21 +hoc6h4ch2 = hoc6h4ch2 !['oc6h4ch3', 'hoc6h4ch2', 'oc6h4ch3'] ![0.017007690230880675, 0.01644719487726268, 0.02004073912854906] 5.2 +! oc6h4ch3 : 12 24/19 hoc6h4ch2 : 18 24/19 c6h5choh : 5 24/9 c6h5ch2oj : 6 24/21 +c6h5choh = c6h5choh !['c6h5choh', 'c6h5choh', 'c6h5choh'] ![0.006226914907127187, 0.01644719487726268, 0.02004073912854906] 1.3 +! oc6h4ch3 : 9 19/19 hoc6h4ch2 : 15 19/19 c6h5choh : 5 19/9 c6h5ch2oj : 4 19/21 +! +! c7 o1 h8 +! +c6h5ch2oh = c6h5ch2oh !diff<0.1 +hoc6h4ch3 = hoc6h4ch3 !diff<0.1 +! +! c7 o2 h5 +! +hoc6h4co = hoc6h4co +! +! c7 o2 h6 +! +hoc6h4cho = hoc6h4cho +! +! c7 o2 h7 +! +c6h5ch2oo = c6h5ch2ooj !WATCHOUT [0.0, 0.008313480129297585, 0.008313480129297585] +hoc6h4ch2o = hoc6h4ch2o !['hoc6h4ch2o', 'hoc6h4ch2o', 'o2c6h4ch3'] ![0.008313480129297585, 0.008313480129297585, 0.008313480129297585] 3.9 +! o2c6h4ch3 : 0 4/4 c6h5ch2ooj : 0 4/13 hoc6h4ch2o : 1 4/4 rodc6j(c)do : 0 4/3 +! +! c7 o2 h8 +! +bzcooh = c6h5ch2ooh +! +! c7 o3 h7 +! +hoc6h4ch2oo = hoc6h4ch2oo +! +! c7 o3 h8 +! +hoc6h4ch2ooh = hoc6h4ch2ooh +! +! c8 h6 +! +c6h5c2h = c6h5c2h +! +! c8 h7 +! +c6h5cch2 = None !Should be ok 0.0 +c6h5chch = c6h5c2h2 !Should be ok but look : ['c6h5c2h2', 'c6h5c2h2', None] [0.1424438802928685, 0.1424438802928685, 0.19909915378291684] 18.1 +c6h4c2h3 = None !Should be ok but look : [None, None, 'c6h5c2h2'] [0, 0.1424438802928685, 0.19909915378291684] 0.0 +! +! c8 h8 +! +c6h5c2h3 = styr +! +! c8 h9 +! +c6h5chch3 = c6h5c2h4s !Should be ok but look : ['c6h5c2h4s', 'c6h5c2h4s', 'c6h5c2h4p'] [0.03202567040697454, 0.037397220669006616, 0.2509400194089932] 2.8 +c6h5ch2ch2 = c6h5c2h4p !Should be ok but look : ['c6h5c2h4p', 'c6h5c2h4p', 'c6h5c2h4s'] [0.01931084018757886, 0.037397220669006616, 0.2509400194089932] 1.4 +! +! c8 h10 +! +c6h5c2h5 = c6h5c2h5 !Should be ok but look : ['c6h5c2h5', 'c6h5c2h5', 'xylene'] [0.00879580681341189, 0.00879580681341189, 0.011632464567743944] 1.4 +! +! c9 h8 +! +ind = ind +! +! c9 h10 +! +c6h5c3h5-1 = cr3 !['cr4', 'cr4', 'cr4'] ![0.030277476674755683, 0.03029855612257331, 0.03468522559583845] 2.1 +! cr3 : 0 0/4 cr4 : 0 0/2 +c6h5c3h5-2 = cr4 ![None, None, 'cr3'] ![0, 0.03029855612257331, 0.03468522559583845] 0.0 +! cr3 : 0 0/4 cr4 : 0 0/2 +!CHECK ch3c6h4c2h3 = ['cr3', 'cr3', None] ![0.0011300041249261577, 0.03029855612257331, 0.03468522559583845] 0.5 +! cr3 : 0 2/4 cr4 : 0 2/2 +! +! c10 h8 +! +naph = naph +! +! c10 h9 +! +c10h9 = c10h9 !WATCHOUT [0.0, 0.32708165860438465, 2.1206323789390464] +!CHECK a1c2h3ac = bicpdj !Should be ok but look : ['bicpdj', 'bicpdj', 'c10h9'] [0.32708165860438465, 0.32708165860438465, 2.1206323789390464] 26.3 +! +! c10 h10 +! +c10h10 = c10h10 !WATCHOUT [0.0, 0.2233890223110808, 1.3701088373241301] +!CHECK c6h5c4h5 = bicpd !Should be ok but look : ['bicpd', 'bicpd', 'c10h10'] [0.2233890223110808, 0.2233890223110808, 1.3701088373241301] 13.7 +! +! c10 h12 +! +!CHECK c6h5c4h7-3 = [None, None, 'cr5'] ![0, 0.8904559384322908, 0.8904916260332034] 0.0 +! cr5 : 0 20/2 dicypd : 0 20/1 +!CHECK c6h5c4h7-2 = ['cr5', 'cr5', None] ![0.006128528187810441, 0.8904559384322908, 0.8904916260332034] 1.1 +! cr5 : 0 20/2 dicypd : 0 20/1 +!CHECK c6h5c4h7-1 = ['dicypd', 'dicypd', 'dicypd'] ![0.890434848504697, 0.8904559384322908, 0.8904916260332034] 34.5 +! cr5 : 0 29/2 dicypd : 0 29/1 +! +! c14 h10 +! +c14h10 = None !diff<0.1 +phnthrn = phena !diff<0.1 +! +! c14 h11 +! +c14h11 = phcchph +! +! c14 h12 +! +c14h12 = stylben +! +! c14 h13 +! +c14h13 = c14h13 +! +! c14 h14 +! +c14h14 = c14h14 +! +! c14 o2 h13 +! +c14h13oo = c14h13oo !None !Should be ok but look : [None, None, 'c14h13oo'] [0, 0.008760923193641027, 0.013353837176682922] 0.0 +c14h12ooh = None !Should be ok but look : ['c14h13oo', 'c14h13oo', None] [0.008760923193641027, 0.008760923193641027, 0.013353837176682922] 2.2