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dGPredictor

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vuu10 commited on Apr 28, 2023

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.gitattributes +8 -0
data/TECRBD_mets.txt +673 -0
data/Test_KEGG_all_grp.mat +3 -0
data/Train_comb_NN_model.mat +0 -0
data/Untitled.ipynb +6 -0
data/cache_compounds_20160818.csv +0 -0
data/component_contribution_python.mat +3 -0
data/dGPredictor_stereo.mat +3 -0
data/decompose_vector_TEC_METS_radius2.json +0 -0
data/decompose_vector_ac.json +0 -0
data/decompose_vector_ac_nostereo.json +0 -0
data/decompose_vector_ac_r2_py3_indent_modified_manual.json +0 -0
data/direction.csv +0 -0
data/group_names_TECRDB.txt +263 -0
data/group_names_r1.txt +1435 -0
data/group_names_r2_py3_modified_manual.txt +0 -0
data/median_b.json +1 -0
data/median_b_extended.json +1 -0
data/median_b_manual_correction_r2.json +1 -0
data/optstoic_v3_Sji_dict.json +0 -0
data/r2_grp_TECRDB_name.txt +1424 -0
data/radius2_mat_data_modified_manual.mat +3 -0
data/reaction_rule.csv +3 -0
data/reaction_rule_nostereo_remove_TECRDB_mets.csv +3 -0
data/reaction_rule_remove_TECRDB_mets.csv +3 -0
data/relaxed_rule_noduplic.csv +3 -0

.gitattributes CHANGED Viewed

@@ -32,3 +32,11 @@ saved_model/**/* filter=lfs diff=lfs merge=lfs -text
 *.zip filter=lfs diff=lfs merge=lfs -text
 *.zst filter=lfs diff=lfs merge=lfs -text
 *tfevents* filter=lfs diff=lfs merge=lfs -text

 *.zip filter=lfs diff=lfs merge=lfs -text
 *.zst filter=lfs diff=lfs merge=lfs -text
 *tfevents* filter=lfs diff=lfs merge=lfs -text
+data/component_contribution_python.mat filter=lfs diff=lfs merge=lfs -text
+data/dGPredictor_stereo.mat filter=lfs diff=lfs merge=lfs -text
+data/radius2_mat_data_modified_manual.mat filter=lfs diff=lfs merge=lfs -text
+data/reaction_rule_nostereo_remove_TECRDB_mets.csv filter=lfs diff=lfs merge=lfs -text
+data/reaction_rule_remove_TECRDB_mets.csv filter=lfs diff=lfs merge=lfs -text
+data/reaction_rule.csv filter=lfs diff=lfs merge=lfs -text
+data/relaxed_rule_noduplic.csv filter=lfs diff=lfs merge=lfs -text
+data/Test_KEGG_all_grp.mat filter=lfs diff=lfs merge=lfs -text

data/TECRBD_mets.txt ADDED Viewed

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data/Test_KEGG_all_grp.mat ADDED Viewed

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data/Train_comb_NN_model.mat ADDED Viewed

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data/Untitled.ipynb ADDED Viewed

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+{
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+ "nbformat_minor": 5
+}

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data/dGPredictor_stereo.mat ADDED Viewed

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data/decompose_vector_ac_nostereo.json ADDED Viewed

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data/decompose_vector_ac_r2_py3_indent_modified_manual.json ADDED Viewed

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data/direction.csv ADDED Viewed

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data/group_names_TECRDB.txt ADDED Viewed

	@@ -0,0 +1,263 @@

+C
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data/group_names_r1.txt ADDED Viewed

	@@ -0,0 +1,1435 @@

+BO
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+C/C(C)=N
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+C=C(Cl)Cl
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+C[C@@H](C)[NH+]
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+C[C@@H](c)S
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+C[C@@H](c)[NH3+]
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+C[C@@](C)(C)[NH+]
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+C[C@@](C)(N)N
+C[C@@](C)(N)O
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+C[C@@](C)(N)[NH2+]
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+C[C@@](c)(C)C
+C[C@@](c)(C)O
+C[C@@](c)(C)[NH2+]
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+C[C@H](C)[NH+]
+C[C@H](C)[NH2+]
+C[C@H](C)[NH3+]
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+C[C@H](c)[NH+]
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+C[C@](C)(C)Cl
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+C[C@](C)(C)S
+C[C@](C)(C)[NH+]
+C[C@](C)(C)[NH2+]
+C[C@](C)(C)[NH3+]
+C[C@](C)(N)N
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+C[C@](C)(N)[NH+]
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+C[C@](C)([NH+])O
+C[C@](C)([NH2+])O
+C[C@](C)(c)C
+C[C@](C)(c)[NH3+]
+C[C@](O)(O)O
+C[C@](c)(C)C
+C[C@](c)(C)N
+C[C@](c)(C)O
+C[C@](c)(C)[NH+]
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+C[CH-]c
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+C[N+](C)=O
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+C[N@@+](C)(C)C
+C[NH+]
+C[NH+](C)C
+C[NH+](C)O
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+C[NH2+]
+C[NH2+]C
+C[NH3+]
+C[NH]
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+C[Se]
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+C[Se](C)=O
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+C[Si](C)(O)O
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+ClCBr
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+F[As-](F)(F)(F)(F)F
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+II
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+I[I-]I
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+NC(=O)Cl
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+NC(=[NH+])O
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+NC(=[NH2+])S
+NC(=[NH2+])[O-]
+NC(F)(F)F
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+NC(N)=[NH2+]
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+NC=[N+]
+NC=[NH+]
+NC=[NH2+]
+NCN
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+NCS
+NC[N+]
+NC[NH+]
+NC[NH3+]
+NCl
+NCn
+NN
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+NO
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+NOS
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+NP
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+NP(=O)([O-])[O-]
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+NP(N)(n)=O
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+NS
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+NS(N)(=O)=O
+NS(n)(=O)=O
+NSN
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+N[O-]
+N[O]
+Nc([nH])[nH+]
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+Nc(n)n
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+O
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+O=C=O
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+O=P(O)(S)S
+O=P([O-])(O)O
+O=P([O-])([O-])O
+O=P([O-])([O-])S
+O=P[O-]
+O=S
+O=S(=O)(O)O
+O=S(=O)([O-])O
+O=S(=O)([O-])S
+O=S(=O)([O-])[O-]
+O=S(O)O
+O=S([O-])(O)=S
+O=S([O-])O
+O=S=O
+O=[As]
+O=[As]([O-])([O-])O
+O=[As][O-]
+O=[Ge]
+O=[N+]([O-])O
+O=[N+]([O-])[O-]
+O=[PH]
+O=[PH](O)O
+O=[PH]([O-])O
+O=[S]
+O=[Se]
+O=[Se](=O)([O-])O
+O=[Se](=O)([O-])[O-]
+O=[Se]([O-])[O-]
+O=c(s)s
+OB(O)O
+OC(=S)S
+OC(=S)[S-]
+OC(F)(F)F
+OC(F)F
+OC(O)(F)F
+OCCl
+OCF
+OCO
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+OCl
+ON(O)O
+OO
+OP
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+OP(O)(O)=S
+OS
+O[As]
+O[B-](O)(O)O
+O[PH]
+O[Si]
+P=S
+P=[Se]
+PC(P)S
+PCP
+PN=P
+PNS
+POP
+POS
+PO[Se]
+S
+S=C=S
+S=S
+S=c(s)s
+SC(Cl)(Cl)Cl
+SCCl
+SCS
+SS
+SSS
+S[SeH]
+S[Se](S)(S)#S
+S[Se]S
+[232Th]
+[32PH3]
+[Ag]
+[Al+3]
+[As+3]
+[AsH3]
+[B-]C#N
+[B-]O
+[B-]OC
+[B-]c(c)c
+[Ba+2]
+[Be]
+[Bi]
+[Br-]
+[C-]#[O+]
+[C-]C#N
+[C-]C(C)(O)O
+[C-]C(C)=O
+[C-]C(C)C
+[C-]C(N)=O
+[C-]CC
+[C-]CO
+[C-]OC
+[C-][C@@H](O)O
+[C-][C@@](C)(N)O
+[C-][C@H](C)O
+[C-][N+](=O)[O-]
+[CH-][N+](=O)[O-]
+[CH2+]C
+[CH2+]C(C)O
+[CH2]C
+[CH2]C(C)O
+[CH2]C(c)(C)C
+[CH2]CC
+[CH]CC
+[C]#N
+[C]C
+[C]C=C
+[C]CC
+[C]O
+[C][C@H](C)[NH+]
+[Ca+2]
+[Cd+2]
+[Cd]
+[Cl-]
+[Co+2]
+[Co]
+[Cr+3]
+[Cr+6]
+[Cr]
+[Cu+2]
+[Cu+]
+[Cu]
+[F-]
+[Fe+2]
+[Fe]
+[GeH4]
+[Ge]O[Ge]
+[Hg+2]
+[Hg]
+[I-]
+[K+]
+[Li]
+[Mg+2]
+[Mn+2]
+[Mn+3]
+[Mn]
+[Mo]
+[N+]=O
+[N+]C(Cl)(Cl)Cl
+[N+]C([N+])([N+])[N+]
+[N+]O
+[N+][O-]
+[N-]=[N+]
+[N-]=[N+]=N
+[N-]=[N+]=O
+[N-]C(N)=O
+[N-]C(N)=S
+[N-]C(n)=O
+[N-]S(=O)(=O)O
+[N-]S(N)(=O)=O
+[NH+]=C[O-]
+[NH+]CO
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+[NH-]S
+[NH2+]CP
+[NH2+]O
+[NH3+]CP
+[NH3+]CS
+[NH4+]
+[NH]N
+[N]=N
+[N]=N[NH]
+[N]=O
+[Na+]
+[Ni+2]
+[Ni]
+[O-]O
+[O-]P
+[O-]P(O)(O)=S
+[O-]P([O-])(O)=S
+[O-]P([O-])([O-])=[Se]
+[O-]S
+[O-][As]
+[O-][As](O)O
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+[O-][Br+2]([O-])[O-]
+[O-][Cl+2]
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+[O-][Cl+]
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+[Pb]
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+[Sr+2]
+[W]
+[Zn+2]
+[c-]C
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+[n+]CO
+[n+][O-]
+[n+]cs
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+cC(C)c
+cC(C)n
+cC(Cl)(Cl)Cl
+cC(Cl)Cl
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+cC(N)=O
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+nc([n-])=O
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+nc([nH+])[S-]
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+nc([nH])=S
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+nc[nH]
+ncn
+ncs
+nn[n-]
+nn[nH]
+nnn
+nns
+non
+nsn

data/group_names_r2_py3_modified_manual.txt ADDED Viewed

The diff for this file is too large to render. See raw diff

data/median_b.json ADDED Viewed

	@@ -0,0 +1 @@

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data/median_b_extended.json ADDED Viewed

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data/median_b_manual_correction_r2.json ADDED Viewed

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data/optstoic_v3_Sji_dict.json ADDED Viewed

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data/r2_grp_TECRDB_name.txt ADDED Viewed

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