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| java -jar biotransformer.jar -k pred -b cyp450 -ismi OC1=CC=CC=C1 -ocsv "test.csv" -nsteps 1 |
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biotransformerjar/supportfiles/LiverModelParameters/bayesian_model_parameters.csv
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,66 @@ | ||
| tertiary amines,0.0;0.8333333333333334,1.0;0.10808926080892609,2.0;0.02789400278940028,4.0;0.012552301255230125,3.0;0.017433751743375175 | ||
| phenols,0.0;0.8723849372384938,2.0;0.07531380753138076,4.0;0.03417015341701534,8.0;0.005578800557880056,10.0;0.001394700139470014,6.0;0.010460251046025104 | ||
| piperdine rings,0.0;0.9916317991631799,2.0;0.00697350069735007,6.0;6.97350069735007E-4 | ||
| amides,0.0;0.8682008368200836,1.0;0.10599721059972106,2.0;0.01882845188284519,4.0;0.001394700139470014,5.0;6.97350069735007E-4,3.0;0.0041841004184100415 | ||
| quarternary nitrogens,0.0;0.9560669456066946,1.0;0.043235704323570434 | ||
| cyclic esters,0.0;0.9895397489539749,1.0;0.009762900976290097 | ||
| ketones,0.0;0.8779637377963738,2.0;0.09553695955369595,4.0;0.024407252440725245,6.0;0.001394700139470014 | ||
| N.3,0.0;0.7894002789400278,2.0;0.038354253835425386,1.0;0.15341701534170155,4.0;0.005578800557880056,3.0;0.012552301255230125 | ||
| N.2,0.0;0.9421199442119944,1.0;0.0502092050209205,2.0;0.005578800557880056,3.0;0.001394700139470014 | ||
| P.3,0.0;0.997907949790795,1.0;0.001394700139470014 | ||
| N.4,0.0;0.9560669456066946,1.0;0.043235704323570434 | ||
| S.O2,0.0;0.9721059972105998,1.0;0.026499302649930265,2.0;6.97350069735007E-4 | ||
| sulfone groups,0.0;0.997907949790795,4.0;0.001394700139470014 | ||
| ether oxygens,0.0;0.7238493723849372,2.0;0.17642956764295675,4.0;0.08647140864714087,8.0;0.0020920502092050207,10.0;0.0020920502092050207,6.0;0.007670850767085077,12.0;6.97350069735007E-4 | ||
| C.ar,0.0;0.7078103207810321,8.0;0.022315202231520222,9.0;0.001394700139470014,10.0;0.0041841004184100415,3.0;0.028591352859135284,12.0;0.03277545327754533,14.0;6.97350069735007E-4,15.0;6.97350069735007E-4,4.0;0.010460251046025104,16.0;0.0020920502092050207,5.0;0.029288702928870293,6.0;0.15760111576011157,7.0;0.001394700139470014 | ||
| phenolic OH with exclusion,0.0;0.8751743375174338,1.0;0.07531380753138076,2.0;0.03138075313807531,4.0;0.005578800557880056,5.0;0.001394700139470014,3.0;0.010460251046025104 | ||
| anilines,0.0;0.9567642956764296,1.0;0.03347280334728033,2.0;0.0041841004184100415,4.0;0.002789400278940028,3.0;0.0020920502092050207 | ||
| para-hydroxylation sites,0.0;0.9707112970711297,1.0;0.027196652719665274,2.0;0.001394700139470014 | ||
| branched alkanes,0.0;0.698744769874477,2.0;0.05299860529986053,32.0;0.00697350069735007,34.0;0.0048814504881450485,36.0;0.007670850767085077,38.0;0.007670850767085077,40.0;0.0041841004184100415,42.0;0.010460251046025104,44.0;0.002789400278940028,46.0;6.97350069735007E-4,48.0;0.003486750348675035,50.0;6.97350069735007E-4,52.0;6.97350069735007E-4,4.0;0.04881450488145049,6.0;0.02580195258019526,8.0;0.013249651324965132,10.0;0.01882845188284519,12.0;0.017433751743375175,14.0;0.011157601115760111,16.0;0.00697350069735007,18.0;0.006276150627615063,20.0;0.013249651324965132,22.0;0.005578800557880056,24.0;0.007670850767085077,26.0;0.009762900976290097,28.0;0.0041841004184100415,30.0;0.008368200836820083 | ||
| carbonyl,1.0;0.43375174337517436,0.0;0.2503486750348675,2.0;0.26638772663877264,4.0;0.008368200836820083,5.0;0.002789400278940028,3.0;0.03765690376569038 | ||
| methoxy groups,0.0;0.9504881450488145,1.0;0.038354253835425386,2.0;0.008368200836820083,3.0;0.0020920502092050207 | ||
| piperzine rings,0.0;0.997907949790795,4.0;0.001394700139470014 | ||
| benzene rings,0.0;0.7796373779637378,36.0;6.97350069735007E-4,12.0;0.18131101813110181,24.0;0.03626220362622036,48.0;0.001394700139470014 | ||
| N functional groups attched to aromatics,0.0;0.9651324965132496,1.0;0.03277545327754533,2.0;0.001394700139470014 | ||
| tert-alicyclic amines,0.0;0.9909344490934449,1.0;0.007670850767085077,2.0;6.97350069735007E-4 | ||
| esters,0.0;0.8640167364016736,1.0;0.07670850767085077,2.0;0.058577405857740586 | ||
| primary amines,0.0;0.8131101813110181,1.0;0.14644351464435146,2.0;0.03486750348675035,4.0;0.0020920502092050207,3.0;0.002789400278940028 | ||
| C.2,0.0;0.15550906555090654,2.0;0.18898186889818688,8.0;0.020223152022315203,9.0;0.02301255230125523,10.0;0.016736401673640166,11.0;0.013249651324965132,3.0;0.09414225941422594,12.0;0.0020920502092050207,13.0;0.003486750348675035,1.0;0.2914923291492329,4.0;0.08158995815899582,16.0;6.97350069735007E-4,18.0;6.97350069735007E-4,5.0;0.040446304044630406,20.0;6.97350069735007E-4,22.0;0.0041841004184100415,6.0;0.03765690376569038,24.0;0.001394700139470014,26.0;6.97350069735007E-4,7.0;0.022315202231520222 | ||
| C.1,0.0;0.99581589958159,1.0;0.0020920502092050207,2.0;0.001394700139470014 | ||
| O.co2,0.0;0.9700139470013946,2.0;0.029288702928870293 | ||
| C.3,0.0;0.06485355648535565,2.0;0.10320781032078104,33.0;0.011854951185495118,35.0;0.0041841004184100415,36.0;6.97350069735007E-4,37.0;6.97350069735007E-4,38.0;6.97350069735007E-4,3.0;0.09693165969316597,4.0;0.07322175732217573,5.0;0.07880055788005579,6.0;0.05509065550906555,7.0;0.02789400278940028,8.0;0.027196652719665274,9.0;0.028591352859135284,10.0;0.01394700139470014,11.0;0.043933054393305436,12.0;0.019525801952580194,13.0;0.03486750348675035,14.0;0.010460251046025104,15.0;0.024407252440725245,1.0;0.06345885634588563,16.0;0.02092050209205021,17.0;0.02510460251046025,18.0;0.020223152022315203,19.0;0.014644351464435146,20.0;0.011157601115760111,21.0;0.017433751743375175,22.0;0.0041841004184100415,23.0;0.016736401673640166,24.0;0.008368200836820083,25.0;0.01603905160390516,26.0;0.0048814504881450485,27.0;0.019525801952580194,28.0;6.97350069735007E-4,29.0;0.017433751743375175,31.0;0.017433751743375175 | ||
| primary amides,0.0;0.9804741980474198,1.0;0.01813110181311018,2.0;6.97350069735007E-4 | ||
| thiazole rings,0.0;0.997907949790795,1.0;0.001394700139470014 | ||
| H-pyrrole nitrogen,0.0;0.9246861924686193,1.0;0.056485355648535567,2.0;0.01394700139470014,4.0;6.97350069735007E-4,3.0;0.003486750348675035 | ||
| allylic oxidation sites with exclusion,0.0;0.7273361227336123,2.0;0.06694560669456066,8.0;0.023709902370990237,9.0;0.007670850767085077,10.0;0.003486750348675035,3.0;0.02301255230125523,12.0;0.0020920502092050207,1.0;0.05369595536959554,4.0;0.03277545327754533,18.0;6.97350069735007E-4,5.0;0.01603905160390516,20.0;0.002789400278940028,21.0;0.001394700139470014,22.0;0.0020920502092050207,6.0;0.026499302649930265,26.0;6.97350069735007E-4,7.0;0.008368200836820083 | ||
| aromatic hydroxyl gorups,0.0;0.8626220362622036,1.0;0.08368200836820083,2.0;0.03556485355648536,4.0;0.006276150627615063,5.0;0.001394700139470014,3.0;0.00906555090655509,6.0;6.97350069735007E-4 | ||
| O.2,1.0;0.4595536959553696,0.0;0.1910739191073919,2.0;0.2810320781032078,4.0;0.01394700139470014,5.0;0.0048814504881450485,3.0;0.04881450488145049 | ||
| terminal acetylenes,0.0;0.997907949790795,1.0;0.001394700139470014 | ||
| aliphatic hydroxyl groups with exclusion,0.0;0.5585774058577406,1.0;0.24546722454672246,2.0;0.09065550906555091,4.0;0.023709902370990237,8.0;0.0041841004184100415,5.0;0.007670850767085077,10.0;0.001394700139470014,11.0;6.97350069735007E-4,3.0;0.061366806136680614,6.0;0.003486750348675035,7.0;0.0020920502092050207 | ||
| O.3,0.0;0.11436541143654114,2.0;0.26359832635983266,8.0;0.001394700139470014,9.0;0.001394700139470014,10.0;0.0020920502092050207,11.0;0.003486750348675035,3.0;0.18340306834030684,12.0;6.97350069735007E-4,14.0;6.97350069735007E-4,15.0;6.97350069735007E-4,1.0;0.2914923291492329,4.0;0.07043235704323571,16.0;6.97350069735007E-4,5.0;0.027196652719665274,6.0;0.0299860529986053,7.0;0.007670850767085077 | ||
| pyridine rings,0.0;0.9748953974895398,2.0;0.024407252440725245 | ||
| S.2,0.0;0.995118549511855,1.0;0.0041841004184100415 | ||
| aliphatic hydroxyl,0.0;0.5509065550906556,1.0;0.24476987447698745,2.0;0.09274755927475593,4.0;0.027196652719665274,8.0;0.0048814504881450485,5.0;0.011854951185495118,10.0;0.001394700139470014,11.0;6.97350069735007E-4,3.0;0.0599721059972106,6.0;0.003486750348675035,7.0;0.001394700139470014 | ||
| carboxylic acids,0.0;0.4916317991631799,1.0;0.4211994421199442,2.0;0.07740585774058577,4.0;0.001394700139470014,3.0;0.007670850767085077 | ||
| ketons with exclusion,0.0;0.896094839609484,1.0;0.0899581589958159,2.0;0.013249651324965132 | ||
| aromatic nitrogen,0.0;0.8779637377963738,2.0;0.03626220362622036,1.0;0.046722454672245464,4.0;0.03556485355648536,3.0;0.002789400278940028 | ||
| S.3,0.0;0.9665271966527197,1.0;0.026499302649930265,2.0;0.006276150627615063 | ||
| imidazole rings,0.0;0.9532775453277545,2.0;0.04602510460251046 | ||
| carboxylic acids with O2,0.0;0.4909344490934449,1.0;0.4211994421199442,2.0;0.07810320781032078,4.0;0.001394700139470014,3.0;0.007670850767085077 | ||
| aliphatic carboxlic acids,0.0;0.5223152022315202,1.0;0.3926080892608089,2.0;0.07531380753138076,4.0;0.001394700139470014,3.0;0.007670850767085077 | ||
| XCCNR groups,0.0;0.9428172942817294,1.0;0.056485355648535567 | ||
| imide groups,0.0;0.995118549511855,2.0;0.0041841004184100415 | ||
| morpholine rings,0.0;0.99860529986053,2.0;6.97350069735007E-4 | ||
| N.am,0.0;0.8389121338912134,1.0;0.11366806136680614,2.0;0.03695955369595537,4.0;0.006276150627615063,3.0;0.003486750348675035 | ||
| furan rings,0.0;0.99302649930265,2.0;0.006276150627615063 | ||
| guanidine groups,0.0;0.9818688981868898,2.0;0.016736401673640166,4.0;6.97350069735007E-4 | ||
| aromatic amines,0.0;0.9246861924686193,1.0;0.056485355648535567,2.0;0.01394700139470014,4.0;6.97350069735007E-4,3.0;0.003486750348675035 | ||
| Number of aliphatic hydroxyl groups,0.0;0.5509065550906556,1.0;0.24476987447698745,2.0;0.09274755927475593,4.0;0.027196652719665274,8.0;0.0048814504881450485,5.0;0.011854951185495118,10.0;0.001394700139470014,11.0;6.97350069735007E-4,3.0;0.0599721059972106,6.0;0.003486750348675035,7.0;0.001394700139470014 | ||
| amidine groups,0.0;0.997907949790795,1.0;0.001394700139470014 | ||
| N.ar,0.0;0.9079497907949791,2.0;0.03277545327754533,1.0;0.045327754532775454,4.0;0.011157601115760111,3.0;0.0020920502092050207 | ||
| S.O,0.0;0.9937238493723849,1.0;0.005578800557880056 | ||
| N.pl3,0.0;0.9846582984658299,1.0;0.014644351464435146 | ||
| secondary amines,0.0;0.7894002789400278,1.0;0.1492329149232915,2.0;0.04184100418410042,4.0;0.006276150627615063,5.0;0.001394700139470014,3.0;0.011157601115760111 | ||
| thiophene rings,0.0;0.99860529986053,2.0;6.97350069735007E-4 | ||
| carbonyl with exclusion,1.0;0.28451882845188287,0.0;0.5857740585774058,2.0;0.12203626220362622,4.0;0.001394700139470014,3.0;0.005578800557880056 | ||
| aryl methyl sites,0.0;0.9316596931659693,1.0;0.05788005578800558,2.0;0.007670850767085077,3.0;0.0020920502092050207 |
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biotransformerjar/supportfiles/LiverModelParameters/mnd_model_parameters.csv
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,7 @@ | ||
| 262.17754820532497,7.397489539748954,4.177824267782427,2.230822873082287,0.9262366836362249,74.45941422594156 | ||
| 19121.197938678764,900.6142573776134,106.59186959285508,24.243791391020498,116.31836309427729,1418.3413527525402 | ||
| 900.6142573776134,72.42638142422823,2.1127197819832833,-1.6984442382544676,5.68563588698854,15.63010034254774 | ||
| 106.59186959285508,2.1127197819832833,5.501851333134951,3.05658310136961,-0.9917102527832794,91.17104558743699 | ||
| 24.243791391020498,-1.6984442382544676,3.05658310136961,2.64197882078787,-0.779415517432717,57.56277119331504 | ||
| 116.31836309427729,5.68563588698854,-0.9917102527832794,-0.779415517432717,1.5572660318860245,-20.291127876488083 | ||
| 1418.3413527525402,15.63010034254774,91.17104558743699,57.56277119331504,-20.291127876488083,1696.9906071882438 |
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,26 @@ | ||
| InChI,InChIKey,SMILES,Synonyms,PUBCHEM_CID,Molecular formula,Major Isotope Mass,ALogP,Lipinski_Violations,Insecticide_Likeness_Violations,Post_Em_Herbicide_Likeness_Violations,Metabolite ID,cdk:Title,Reaction,Reaction ID,Enzyme(s),Biosystem,Precursor ID,Precursor SMILES,Precursor InChI,Precursor InChIKey,Precursor ALogP,Precursor Major Isotope Mass | ||
| "InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H",QIGBRXMKCJKVMJ-UHFFFAOYSA-N,OC1=CC=C(C=C1)O,,,C6H6O2,110.036779432,1.4225999999999996,0,0,0,BTM00001,BTM00001,p-Hydroxylation of phenol,BTMR1038,"CYP1A2 | ||
| CYP2A6 | ||
| CYP2B6 | ||
| CYP2C8 | ||
| CYP2C9 | ||
| CYP2C19 | ||
| CYP2D6 | ||
| CYP2E1 | ||
| CYP3A4",HUMAN,,OC1=CC=CC=C1,"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H",ISWSIDIOOBJBQZ-UHFFFAOYSA-N,,94.04186 | ||
| "InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H",YCIMNLLNPGFGHC-UHFFFAOYSA-N,OC1=CC=CC=C1O,,,C6H6O2,110.036779432,1.4225999999999996,0,0,0,BTM00002,BTM00002,O-Hydroxylation of phenol,BTMR1037,"CYP1A2 | ||
| CYP2A6 | ||
| CYP2B6 | ||
| CYP2C8 | ||
| CYP2C9 | ||
| CYP2C19 | ||
| CYP2D6 | ||
| CYP2E1 | ||
| CYP3A4",HUMAN,,OC1=CC=CC=C1,"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H",ISWSIDIOOBJBQZ-UHFFFAOYSA-N,,94.04186 | ||
| "InChI=1S/C6H6O2/c7-4-1-2-5-6(3-4)8-5/h1-3,5-7H",FVHTWPRXVHEBCJ-UHFFFAOYSA-N,OC1=CC2C(C=C1)O2,,,C6H6O2,110.036779432,0.11760000000000034,0,0,0,BTM00003,BTM00003,Epoxidation of arene,BTMR1028,"CYP1A2 | ||
| CYP2B6 | ||
| CYP2C8 | ||
| CYP2C9 | ||
| CYP2C19 | ||
| CYP2E1 | ||
| CYP3A4",HUMAN,,OC1=CC=CC=C1,"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H",ISWSIDIOOBJBQZ-UHFFFAOYSA-N,,94.04186 |