Update ptm_stan.csv

More mods, upto 108 entities now!

Author: Alirezak2n

ideeplc/structure_feature/ptm_stan.csv

@@ -1,65 +1,109 @@
 name,MolLogP_rdkit
-Propionyl#K,0.8229766389241188
-Oxidation#M,-0.4066698235364236
-Carbamidomethyl#C,-1.135658420367488
-Methyl#C,0.3810248173586569
-Methyl#E,-0.1620392200552131
-Methyl#N,-1.2448543127122977
-Methyl#K,0.41640746694125924
-Dimethyl#N,-0.7913733131929548
-Dimethyl#K,0.869888466460602
-Dimethyl#R,-0.27737075538007583
-Dimethyl_symmetric#R,-0.6632271628319939
-Crotonyl#K,1.0430911743424787
-Succinyl#K,0.10048148714754059
-Acetyl#S,-0.6789969579643165
-Acetyl#K,0.3060189010150147
-Acetyl#C,0.2706362514324115
-Acetyl#T,-0.16415952864443248
-Trimethyl#R,-0.20974616331265125
-Trimethyl#K,1.0615113552113238
-Phospho#S,-1.2803694815817273
-Phospho#T,-0.7655320522618425
-Phospho#Y,0.8464325526923591
-Phospho#D,-1.3907580475079733
-Phospho#C,-0.3307362721849976
-Phospho#R,-1.4426128444430726
-Formyl(N-T)#M,0.61611403218838
-Formyl#K,-0.2109388368940886
-Deamidated#R,-0.8308640606671706
-Deamidated#F,1.591323463942571
-Deamidated#N,-0.7961440075187002
-Deamidated#Q,-0.27918626960959586
-Malonyl#K,-0.41647625076156464
-Nitro#Y,1.035007497846078
-Biotin#K,1.241472546721341
-Oxidation#P,-0.9010992826850707
-Methyl#R,-0.7308517548994186
-Butyryl#K,1.3399343768332224
-hydroxyisobutyryl#K,-0.023954123182284688
-Glutaryl#K,0.6174392250566443
-GG#K,-2.2714812277550602
-Dioxidation#C,-1.13141780318905
-Sulfide#C,0.665941284035041
-Carbamidomethyl#K,-1.100275770784884
-Gly#K,-1.100275770784884
-Acetyl(N-T)#A,0.16144035908760207
-Acetyl(N-T)#C,0.04204048165717337
-Acetyl(N-T)#D,-0.5610547926889771
-Acetyl(N-T)#E,-0.04409705477987222
-Acetyl(N-T)#F,1.7818861983986825
-Acetyl(N-T)#G,-0.35339707023228256
-Acetyl(N-T)#H,0.08974742491461357
-Acetyl(N-T)#I,1.5213532804983243
-Acetyl(N-T)#K,0.3060189010150147
-Acetyl(N-T)#L,1.5213532804983243
-Acetyl(N-T)#M,1.1330717700974846
-Acetyl(N-T)#N,-1.3552428786385426
-Acetyl(N-T)#P,0.8058816509235349
-Acetyl(N-T)#Q,-0.8382851407294383
-Acetyl(N-T)#R,-1.1190935095142078
-Acetyl(N-T)#S,-1.2003278323386866
-Acetyl(N-T)#T,-0.6854904030188023
-Acetyl(N-T)#V,1.0043955425892197
-Acetyl(N-T)#Y,1.3917494179822758
-Acetyl(N-T)#W,2.4197015258933043
+Propionyl#K,0.822976639
+Oxidation#M,-0.406669824
+Carbamidomethyl#C,-1.13565842
+Methyl#C,0.381024817
+Methyl#E,-0.16203922
+Methyl#N,-1.244854313
+Methyl#K,0.416407467
+Dimethyl#N,-0.791373313
+Dimethyl#K,0.869888466
+Dimethyl#R,-0.277370755
+Dimethyl_symmetric#R,-0.663227163
+Crotonyl#K,1.043091174
+Succinyl#K,0.100481487
+Acetyl#S,-0.678996958
+Acetyl#K,0.306018901
+Acetyl#C,0.270636251
+Acetyl#T,-0.164159529
+Trimethyl#R,-0.209746163
+Trimethyl#K,1.061511355
+Phospho#S,-1.280369482
+Phospho#T,-0.765532052
+Phospho#Y,0.846432553
+Phospho#D,-1.390758048
+Phospho#C,-0.330736272
+Phospho#R,-1.442612844
+Formyl(N-T)#M,0.616114032
+Formyl#K,-0.210938837
+Deamidated#R,-0.830864061
+Deamidated#F,1.591323464
+Deamidated#N,-0.796144008
+Deamidated#Q,-0.27918627
+Malonyl#K,-0.416476251
+Nitro#Y,1.035007498
+Biotin#K,1.241472547
+Oxidation#P,-0.901099283
+Methyl#R,-0.730851755
+Butyryl#K,1.339934377
+hydroxyisobutyryl#K,-0.023954123
+Glutaryl#K,0.617439225
+GG#K,-2.271481228
+Dioxidation#C,-1.131417803
+Sulfide#C,0.665941284
+Carbamidomethyl#K,-1.100275771
+Gly#K,-1.100275771
+Acetyl(N-T)#A,0.161440359
+Acetyl(N-T)#C,0.042040482
+Acetyl(N-T)#D,-0.561054793
+Acetyl(N-T)#E,-0.044097055
+Acetyl(N-T)#F,1.781886198
+Acetyl(N-T)#G,-0.35339707
+Acetyl(N-T)#H,0.089747425
+Acetyl(N-T)#I,1.52135328
+Acetyl(N-T)#K,0.306018901
+Acetyl(N-T)#L,1.52135328
+Acetyl(N-T)#M,1.13307177
+Acetyl(N-T)#N,-1.355242879
+Acetyl(N-T)#P,0.805881651
+Acetyl(N-T)#Q,-0.838285141
+Acetyl(N-T)#R,-1.11909351
+Acetyl(N-T)#S,-1.200327832
+Acetyl(N-T)#T,-0.685490403
+Acetyl(N-T)#V,1.004395543
+Acetyl(N-T)#Y,1.391749418
+Acetyl(N-T)#W,2.419701526
+Cysteinyl#C,-0.37393756
+HexNAc#S,-4.128208955
+HexNAc#T,-3.613371526
+Phenylisocyanate(N-T)#A,2.395185458
+Phenylisocyanate(N-T)#C,2.27578558
+Phenylisocyanate(N-T)#D,1.672690306
+Phenylisocyanate(N-T)#E,2.189648044
+Phenylisocyanate(N-T)#F,4.015631297
+Phenylisocyanate(N-T)#G,1.880348029
+Phenylisocyanate(N-T)#H,2.323492524
+Phenylisocyanate(N-T)#I,3.755098379
+Phenylisocyanate(N-T)#K,2.539764
+Phenylisocyanate(N-T)#L,3.755098379
+Phenylisocyanate(N-T)#M,3.366816869
+Phenylisocyanate(N-T)#N,0.87850222
+Phenylisocyanate(N-T)#P,3.03962675
+Phenylisocyanate(N-T)#Q,1.395459958
+Phenylisocyanate(N-T)#R,1.114651589
+Phenylisocyanate(N-T)#S,1.033417266
+Phenylisocyanate(N-T)#T,1.548254696
+Phenylisocyanate(N-T)#V,3.238140641
+Phenylisocyanate(N-T)#W,4.653446625
+Phenylisocyanate(N-T)#Y,3.625494517
+Trimethylacetyl(N-T)#A,1.52135328
+Trimethylacetyl(N-T)#C,1.401953403
+Trimethylacetyl(N-T)#D,0.798858129
+Trimethylacetyl(N-T)#E,1.315815867
+Trimethylacetyl(N-T)#F,3.14179912
+Trimethylacetyl(N-T)#G,1.006515851
+Trimethylacetyl(N-T)#H,1.449660346
+Trimethylacetyl(N-T)#I,2.881266202
+Trimethylacetyl(N-T)#K,1.665931822
+Trimethylacetyl(N-T)#L,2.881266202
+Trimethylacetyl(N-T)#M,2.492984692
+Trimethylacetyl(N-T)#N,0.004670043
+Trimethylacetyl(N-T)#P,2.165794572
+Trimethylacetyl(N-T)#Q,0.521627781
+Trimethylacetyl(N-T)#R,0.518672601
+Trimethylacetyl(N-T)#S,0.159585089
+Trimethylacetyl(N-T)#T,0.674422518
+Trimethylacetyl(N-T)#V,2.364308464
+Trimethylacetyl(N-T)#W,3.779614447
+Trimethylacetyl(N-T)#Y,2.751662339
+Trimethylacetyl#K,1.665931822