From dabeb019c12480f3f5860d2de04940aceb298268 Mon Sep 17 00:00:00 2001 From: Andrew Freiburger Date: Wed, 10 Jun 2026 16:25:47 -0500 Subject: [PATCH] Add ModelSEED-retrained dGPredictor as an additive reaction-energy source Records the dGPredictor group-contribution model retrained on the ModelSEED compound structures as its own per-method entry, "dGPredictor-ModelSEED", in each reaction's `thermodynamics` dict. Purely additive: it sits next to the Group contribution / eQuilibrator / (original KEGG-based) dGPredictor records, and the original "dGPredictor" entry is left untouched. The canonical deltag / deltagerr / reversibility are not changed, and no .tsv or compound files change. - New staged predictions: Biochemistry/Thermodynamics/dGPredictor/ modelseed_retrained_dG.json (31,924 reactions, kJ/mol). - New writer: Scripts/Thermodynamics/Update_Reaction_dGPredictor_ModelSEED_ Energies.py (kJ->kcal /4.184; operator via reversibility_from_energy). - 31,924 reactions gain a dGPredictor-ModelSEED record (incl. ~11,400 the original KEGG-based dGPredictor could not reach); 24,088 reactions unchanged. - Verified: every modified reaction differs from dev ONLY by the added dGPredictor-ModelSEED key; added values equal dG_mean/4.184; the writer is idempotent. - Docs: sources.yaml, Scripts/Thermodynamics/README.md, Rerun_Thermodynamics.sh. Co-Authored-By: Claude Opus 4.8 (1M context) --- Biochemistry/Structures/sources.yaml | 17 +- .../dGPredictor/modelseed_retrained_dG.json | 127698 +++++++++++++++ Biochemistry/reaction_00.json | 4665 + Biochemistry/reaction_01.json | 4610 + Biochemistry/reaction_02.json | 4620 + Biochemistry/reaction_03.json | 4495 + Biochemistry/reaction_04.json | 4610 + Biochemistry/reaction_05.json | 2510 + Biochemistry/reaction_06.json | 675 + Biochemistry/reaction_07.json | 3225 + Biochemistry/reaction_08.json | 3065 + Biochemistry/reaction_09.json | 2500 + Biochemistry/reaction_10.json | 1415 + Biochemistry/reaction_11.json | 2390 + Biochemistry/reaction_12.json | 2460 + Biochemistry/reaction_13.json | 1460 + Biochemistry/reaction_14.json | 1175 + Biochemistry/reaction_15.json | 3705 + Biochemistry/reaction_16.json | 3560 + Biochemistry/reaction_17.json | 965 + Biochemistry/reaction_18.json | 3830 + Biochemistry/reaction_19.json | 1690 + Biochemistry/reaction_20.json | 1830 + Biochemistry/reaction_21.json | 2555 + Biochemistry/reaction_22.json | 2005 + Biochemistry/reaction_23.json | 3592 +- Biochemistry/reaction_24.json | 3470 + Biochemistry/reaction_25.json | 3704 +- Biochemistry/reaction_26.json | 1430 + Biochemistry/reaction_27.json | 2070 + Biochemistry/reaction_28.json | 1700 + Biochemistry/reaction_29.json | 3140 + Biochemistry/reaction_30.json | 3580 + Biochemistry/reaction_31.json | 3105 + Biochemistry/reaction_32.json | 4255 + Biochemistry/reaction_33.json | 3855 + Biochemistry/reaction_34.json | 2180 + Biochemistry/reaction_35.json | 2770 + Biochemistry/reaction_36.json | 4940 + Biochemistry/reaction_37.json | 3955 + Biochemistry/reaction_38.json | 2980 + Biochemistry/reaction_39.json | 1890 + Biochemistry/reaction_40.json | 2960 + Biochemistry/reaction_41.json | 2290 + Biochemistry/reaction_42.json | 2390 + Biochemistry/reaction_43.json | 2135 + Biochemistry/reaction_44.json | 2245 + Biochemistry/reaction_45.json | 2350 + Biochemistry/reaction_46.json | 2255 + Biochemistry/reaction_47.json | 2275 + Biochemistry/reaction_48.json | 1830 + Biochemistry/reaction_49.json | 1500 + Biochemistry/reaction_50.json | 2725 + Biochemistry/reaction_51.json | 2670 + Biochemistry/reaction_52.json | 1860 + Biochemistry/reaction_53.json | 2220 + Biochemistry/reaction_54.json | 2310 + Biochemistry/reaction_55.json | 2985 + Biochemistry/reaction_56.json | 3275 + Biochemistry/reaction_57.json | 485 + Biochemistry/reaction_58.json | 835 + Biochemistry/reaction_59.json | 775 + Biochemistry/reaction_60.json | 945 + Scripts/Thermodynamics/README.md | 20 +- .../Thermodynamics/Rerun_Thermodynamics.sh | 2 + ...Reaction_dGPredictor_ModelSEED_Energies.py | 81 + 66 files changed, 287590 insertions(+), 174 deletions(-) create mode 100644 Biochemistry/Thermodynamics/dGPredictor/modelseed_retrained_dG.json create mode 100755 Scripts/Thermodynamics/Update_Reaction_dGPredictor_ModelSEED_Energies.py diff --git a/Biochemistry/Structures/sources.yaml b/Biochemistry/Structures/sources.yaml index 9f7bcb4c..9a79aa9f 100644 --- a/Biochemistry/Structures/sources.yaml +++ b/Biochemistry/Structures/sources.yaml @@ -134,17 +134,24 @@ sources: # is that estimate's own thermodynamic direction, computed with the same # heuristic as the canonical reversibility applied to that method's dG, e.g.: # "thermodynamics": { -# "Group contribution": [4.15, 1.22, "="], -# "eQuilibrator": [-3.46, 0.05, ">"], -# "dGPredictor": [-3.82, 0.02, ">"] +# "Group contribution": [4.15, 1.22, "="], +# "eQuilibrator": [-3.46, 0.05, ">"], +# "dGPredictor": [-3.82, 0.02, ">"], +# "dGPredictor-ModelSEED": [-3.77, 0.87, ">"] # } # dGPredictor (Wang et al. 2021; staged in Biochemistry/Thermodynamics/ # dGPredictor/json_files/, kJ->kcal /4.184) is recorded for every reaction it -# predicts. These records are description-only: the canonical deltag/deltagerr/ +# predicts. dGPredictor-ModelSEED is the same dGPredictor model RETRAINED on the +# ModelSEED compound structures (expanded group vocabulary; staged in +# Biochemistry/Thermodynamics/dGPredictor/modelseed_retrained_dG.json, kJ->kcal +# /4.184), recorded as its own additive method for the 31,924 reactions it +# predicts -- next to, and never replacing, the original KEGG-based dGPredictor +# record. These records are description-only: the canonical deltag/deltagerr/ # reversibility are not altered. The operators are generated from the stored # energies by Scripts/Thermodynamics/Add_Reaction_Thermodynamics_Operators.py; # the shared heuristic lives in Estimate_Reaction_Reversibility.py -# (reversibility_from_energy). +# (reversibility_from_energy). The retrained records are written by +# Scripts/Thermodynamics/Update_Reaction_dGPredictor_ModelSEED_Energies.py. # # Per-tool compound pKas are likewise recorded ADDITIVELY under each compound's # `pkas` dict, next to (never in place of) the served pka/pkb fields. Each tool diff --git a/Biochemistry/Thermodynamics/dGPredictor/modelseed_retrained_dG.json b/Biochemistry/Thermodynamics/dGPredictor/modelseed_retrained_dG.json new file mode 100644 index 00000000..aec1361f --- /dev/null +++ b/Biochemistry/Thermodynamics/dGPredictor/modelseed_retrained_dG.json @@ -0,0 +1,127698 @@ +{ +"rxn00001": { +"dG_mean": -15.761795384570178, +"dG_uncer": 3.628592906553887 +}, +"rxn00002": { +"dG_mean": -85.9740707528905, +"dG_uncer": 64.40527733061968 +}, +"rxn00003": { +"dG_mean": 46.68330797769474, +"dG_uncer": 73.71919426015397 +}, +"rxn00004": { +"dG_mean": 7.280232956556972, +"dG_uncer": 73.19234798037174 +}, +"rxn00006": { +"dG_mean": -194.60862444765502, +"dG_uncer": 9.036753721182471 +}, +"rxn00007": { +"dG_mean": -11.176453765738223, +"dG_uncer": 3.8093361629133993 +}, +"rxn00008": { +"dG_mean": 263.15941973015623, +"dG_uncer": 5.41636001425258 +}, +"rxn00009": { +"dG_mean": -28.527039455852332, +"dG_uncer": 3.7642886761244587 +}, +"rxn00010": { 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} }, @@ -14240,6 +14830,11 @@ 4.31, 1.7, "=" + ], + "dGPredictor-ModelSEED": [ + 1.44, + 19.16, + "=" ] } }, @@ -14314,6 +14909,11 @@ 10000000.0, 10000000.0, "?" + ], + "dGPredictor-ModelSEED": [ + -6.61, + 15.52, + "=" ] } }, @@ -15078,6 +15678,11 @@ 10000000.0, 10000000.0, "?" + ], + "dGPredictor-ModelSEED": [ + -8.04, + 12.36, + "=" ] } }, @@ -15152,6 +15757,11 @@ -5.75, 5.01, ">" + ], + "dGPredictor-ModelSEED": [ + -7.08, + 0.88, + ">" ] } }, @@ -15226,6 +15836,11 @@ 10000000.0, 10000000.0, "?" + ], + "dGPredictor-ModelSEED": [ + -6.61, + 15.52, + "=" ] } }, @@ -15300,6 +15915,11 @@ -5.75, 5.03, ">" + ], + "dGPredictor-ModelSEED": [ + -7.08, + 0.88, + ">" ] } }, @@ -15374,6 +15994,11 @@ 10000000.0, 10000000.0, "?" + ], + "dGPredictor-ModelSEED": [ + -7.08, + 0.88, + ">" ] } }, @@ -15448,6 +16073,11 @@ 10000000.0, 10000000.0, "?" + ], + "dGPredictor-ModelSEED": [ + -7.08, + 0.88, + ">" ] } }, @@ -15522,6 +16152,11 @@ 10000000.0, 10000000.0, "?" + ], + "dGPredictor-ModelSEED": [ + 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] } }, @@ -36764,6 +37894,11 @@ 10000000.0, 10000000.0, "?" + ], + "dGPredictor-ModelSEED": [ + -41.65, + 39.99, + "=" ] } }, @@ -36896,6 +38031,11 @@ 10000000.0, 10000000.0, "?" + ], + "dGPredictor-ModelSEED": [ + -34.16, + 25.64, + "=" ] } }, @@ -37852,6 +38992,11 @@ 10000000.0, 10000000.0, "?" + ], + "dGPredictor-ModelSEED": [ + -18.81, + 17.47, + "=" ] } }, @@ -38066,6 +39211,11 @@ 10000000.0, 10000000.0, "?" + ], + "dGPredictor-ModelSEED": [ + -55.24, + 36.04, + ">" ] } }, @@ -38116,6 +39266,11 @@ 10000000.0, 10000000.0, "?" + ], + "dGPredictor-ModelSEED": [ + -47.74, + 35.26, + ">" ] } }, @@ -38206,6 +39361,11 @@ 10000000.0, 10000000.0, "?" + ], + "dGPredictor-ModelSEED": [ + -87.98, + 40.11, + ">" ] } }, @@ -38296,6 +39456,11 @@ 10000000.0, 10000000.0, "?" + ], + "dGPredictor-ModelSEED": [ + -87.98, + 40.11, + ">" ] } }, @@ -38772,6 +39937,11 @@ 10000000.0, 10000000.0, "?" + ], + "dGPredictor-ModelSEED": [ + 5.04, + 40.98, + "=" ] } }, @@ -38904,6 +40074,11 @@ 0.0, 10.85, "=" + 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} }, @@ -32243,6 +33578,11 @@ 10000000.0, 10000000.0, "?" + ], + "dGPredictor-ModelSEED": [ + -35.66, + 26.52, + "=" ] } }, @@ -32301,6 +33641,11 @@ 10000000.0, 10000000.0, "?" + ], + "dGPredictor-ModelSEED": [ + -35.66, + 26.52, + "=" ] } }, @@ -32475,6 +33820,11 @@ 10000000.0, 10000000.0, "?" + ], + "dGPredictor-ModelSEED": [ + -36.12, + 39.44, + "=" ] } }, @@ -32533,6 +33883,11 @@ 10000000.0, 10000000.0, "?" + ], + "dGPredictor-ModelSEED": [ + -34.89, + 33.58, + "=" ] } }, @@ -32829,6 +34184,11 @@ -2.14, 3.43, "=" + ], + "dGPredictor-ModelSEED": [ + -6.63, + 15.52, + "=" ] } }, @@ -32887,6 +34247,11 @@ 10000000.0, 10000000.0, "?" + ], + "dGPredictor-ModelSEED": [ + -34.89, + 33.58, + "=" ] } }, @@ -32945,6 +34310,11 @@ 10000000.0, 10000000.0, "?" + ], + "dGPredictor-ModelSEED": [ + -35.66, + 26.52, + "=" ] } }, @@ -33003,6 +34373,11 @@ 10000000.0, 10000000.0, "?" + ], + "dGPredictor-ModelSEED": [ + -34.42, + 24.8, + "=" ] } }, @@ -33167,6 +34542,11 @@ 10000000.0, 10000000.0, "?" + 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2.35, "=" + ], + "dGPredictor-ModelSEED": [ + 0.0, + 0.87, + "=" ] } }, @@ -53473,6 +54173,11 @@ 0.0, 2.05, "=" + ], + "dGPredictor-ModelSEED": [ + 0.0, + 0.87, + "=" ] } }, @@ -53538,6 +54243,11 @@ -0.0, 4.7, "=" + ], + "dGPredictor-ModelSEED": [ + 0.0, + 0.87, + "=" ] } }, @@ -53604,6 +54314,11 @@ 10000000.0, 10000000.0, "?" + ], + "dGPredictor-ModelSEED": [ + 0.0, + 0.87, + "=" ] } }, @@ -53653,6 +54368,11 @@ 0.0, 1.9, "=" + ], + "dGPredictor-ModelSEED": [ + 0.0, + 0.87, + "=" ] } }, @@ -53719,6 +54439,11 @@ 10000000.0, 10000000.0, "?" + ], + "dGPredictor-ModelSEED": [ + 0.0, + 0.87, + "=" ] } }, @@ -53785,6 +54510,11 @@ 0.0, 1.7, "=" + ], + "dGPredictor-ModelSEED": [ + 0.0, + 0.87, + "=" ] } }, @@ -53834,6 +54564,11 @@ 0.0, 2.18, "=" + ], + "dGPredictor-ModelSEED": [ + 0.0, + 0.87, + "=" ] } }, @@ -53964,6 +54699,11 @@ 0.0, 10.1, "=" + ], + "dGPredictor-ModelSEED": [ + 0.0, + 0.87, + "=" ] } }, @@ -54029,6 +54769,11 @@ 10000000.0, 10000000.0, "?" + ], + "dGPredictor-ModelSEED": [ + 0.0, + 0.87, + "=" ] } }, @@ -54144,6 +54889,11 @@ 0.0, 4.03, "=" + ], + "dGPredictor-ModelSEED": [ + 0.0, + 0.87, + "=" ] } }, @@ -54193,6 +54943,11 @@ 0.0, 1.88, "=" + ], + "dGPredictor-ModelSEED": [ + 0.0, + 0.87, + "=" ] } }, @@ -54258,6 +55013,11 @@ 0.0, 10.06, "=" + ], + "dGPredictor-ModelSEED": [ + 0.0, + 0.87, + "=" ] } }, @@ -54324,6 +55084,11 @@ -0.0, 6.84, "=" + ], + "dGPredictor-ModelSEED": [ + 0.0, + 0.87, + "=" ] } }, @@ -54389,6 +55154,11 @@ 10000000.0, 10000000.0, "?" + ], + "dGPredictor-ModelSEED": [ + 0.0, + 0.87, + "=" ] } }, @@ -54454,6 +55224,11 @@ 0.0, 1.88, "=" + ], + "dGPredictor-ModelSEED": [ + 0.0, + 0.87, + "=" ] } }, @@ -54520,6 +55295,11 @@ -0.0, 1.4, "=" + ], + "dGPredictor-ModelSEED": [ + 0.0, + 0.87, + "=" ] } }, @@ -54585,6 +55365,11 @@ 10000000.0, 10000000.0, "?" + ], + "dGPredictor-ModelSEED": [ + 0.0, + 0.87, + "=" ] } }, @@ -54651,6 +55436,11 @@ 10000000.0, 10000000.0, "?" + ], + "dGPredictor-ModelSEED": [ + 0.0, + 0.87, + "=" ] } }, @@ -54702,6 +55492,11 @@ 0.0, 0.71, "=" + ], + "dGPredictor-ModelSEED": [ + 0.0, + 0.87, + "=" ] } }, @@ -54767,6 +55562,11 @@ 0.0, 1.36, "=" + ], + "dGPredictor-ModelSEED": [ + 0.0, + 0.87, + "=" ] } }, @@ -54833,6 +55633,11 @@ 10000000.0, 10000000.0, "?" + ], + "dGPredictor-ModelSEED": [ + 0.0, + 0.87, + "=" ] } }, @@ -54898,6 +55703,11 @@ 0.0, 10.1, "=" + ], + "dGPredictor-ModelSEED": [ + 0.0, + 0.87, + "=" ] } }, @@ -54964,6 +55774,11 @@ 10000000.0, 10000000.0, "?" + ], + "dGPredictor-ModelSEED": [ + 0.0, + 0.87, + "=" ] } }, @@ -55029,6 +55844,11 @@ 0.0, 4.55, "=" + ], + "dGPredictor-ModelSEED": [ + 0.0, + 0.87, + "=" ] } }, @@ -55159,6 +55979,11 @@ 0.0, 1.02, "=" + ], + "dGPredictor-ModelSEED": [ + 0.0, + 0.87, + "=" ] } }, @@ -55208,6 +56033,11 @@ 0.0, 1.94, "=" + ], + "dGPredictor-ModelSEED": [ + 0.0, + 0.87, + "=" ] } }, @@ -55259,6 +56089,11 @@ 0.0, 0.71, "=" + ], + "dGPredictor-ModelSEED": [ + 0.0, + 0.87, + "=" ] } }, @@ -55373,6 +56208,11 @@ 0.0, 2.12, "=" + ], + "dGPredictor-ModelSEED": [ + 0.0, + 0.87, + "=" ] } }, @@ -55422,6 +56262,11 @@ 0.0, 2.12, "=" + ], + "dGPredictor-ModelSEED": [ + 0.0, + 0.87, + "=" ] } }, @@ -55473,6 +56318,11 @@ 10000000.0, 10000000.0, "?" + ], + "dGPredictor-ModelSEED": [ + 0.0, + 0.87, + "=" ] } }, @@ -55524,6 +56374,11 @@ 0.0, 0.71, "=" + ], + "dGPredictor-ModelSEED": [ + 0.0, + 0.87, + "=" ] } }, @@ -55631,6 +56486,11 @@ 0.0, 2.39, "=" + ], + "dGPredictor-ModelSEED": [ + 0.0, + 0.87, + "=" ] } }, @@ -55750,6 +56610,11 @@ 0.0, 0.35, "=" + ], + "dGPredictor-ModelSEED": [ + 0.0, + 0.87, + "=" ] } }, @@ -55799,6 +56664,11 @@ 0.0, 2.18, "=" + ], + "dGPredictor-ModelSEED": [ + 0.0, + 0.87, + "=" ] } }, @@ -55848,6 +56718,11 @@ 0.0, 2.18, "=" + ], + "dGPredictor-ModelSEED": [ + 0.0, + 0.87, + "=" ] } }, @@ -55897,6 +56772,11 @@ 0.0, 2.18, "=" + ], + "dGPredictor-ModelSEED": [ + 0.0, + 0.87, + "=" ] } }, @@ -55948,6 +56828,11 @@ 0.0, 0.35, "=" + ], + "dGPredictor-ModelSEED": [ + 0.0, + 0.87, + "=" ] } }, @@ -55999,6 +56884,11 @@ 10000000.0, 10000000.0, "?" + ], + "dGPredictor-ModelSEED": [ + 0.0, + 0.87, + "=" ] } }, @@ -56116,6 +57006,11 @@ 10000000.0, 10000000.0, "?" + ], + "dGPredictor-ModelSEED": [ + 0.0, + 0.87, + "=" ] } }, @@ -56220,6 +57115,11 @@ 0.0, 0.71, "=" + ], + "dGPredictor-ModelSEED": [ + 0.0, + 0.87, + "=" ] } }, @@ -56271,6 +57171,11 @@ 0.0, 1.43, "=" + ], + "dGPredictor-ModelSEED": [ + 0.0, + 0.87, + "=" ] } }, @@ -56322,6 +57227,11 @@ 0.0, 0.35, "=" + ], + "dGPredictor-ModelSEED": [ + 0.0, + 0.87, + "=" ] } }, @@ -56371,6 +57281,11 @@ 0.0, 1.33, "=" + ], + "dGPredictor-ModelSEED": [ + 0.0, + 0.87, + "=" ] } }, @@ -56420,6 +57335,11 @@ 0.0, 2.35, "=" + ], + "dGPredictor-ModelSEED": [ + 0.0, + 0.87, + "=" ] } }, @@ -56511,6 +57431,11 @@ 10000000.0, 10000000.0, "?" + ], + "dGPredictor-ModelSEED": [ + -6.08, + 0.87, + ">" ] } }, @@ -56601,6 +57526,11 @@ -6.81, 4.87, ">" + ], + "dGPredictor-ModelSEED": [ + -6.08, + 0.87, + ">" ] } }, @@ -56690,6 +57620,11 @@ -6.81, 27.18, ">" + ], + "dGPredictor-ModelSEED": [ + -6.08, + 0.87, + ">" ] } }, @@ -56779,6 +57714,11 @@ -6.81, 4.79, ">" + ], + "dGPredictor-ModelSEED": [ + -6.08, + 0.87, + ">" ] } }, @@ -56868,6 +57808,11 @@ -6.81, 4.75, ">" + ], + "dGPredictor-ModelSEED": [ + -6.08, + 0.87, + ">" ] } }, diff --git a/Scripts/Thermodynamics/README.md b/Scripts/Thermodynamics/README.md index da56059a..49bd0099 100644 --- a/Scripts/Thermodynamics/README.md +++ b/Scripts/Thermodynamics/README.md @@ -26,18 +26,24 @@ own dG: ```json "thermodynamics": { - "Group contribution": [4.15, 1.22, "="], - "eQuilibrator": [-3.46, 0.05, ">"], - "dGPredictor": [-3.82, 0.02, ">"] + "Group contribution": [4.15, 1.22, "="], + "eQuilibrator": [-3.46, 0.05, ">"], + "dGPredictor": [-3.82, 0.02, ">"], + "dGPredictor-ModelSEED": [-3.77, 0.87, ">"] } ``` `dGPredictor` (Wang et al. 2021; predictions staged under `../../Biochemistry/Thermodynamics/dGPredictor/json_files/`, kJ→kcal `/4.184`) is recorded for **every** reaction it predicts, alongside the GC/eQ records. -These per-method records sit **next to**, and never replace, the canonical -top-level `deltag` / `deltagerr` / `reversibility` fields — recording -dGPredictor does not alter the canonical free-energy value. The shared heuristic +`dGPredictor-ModelSEED` is the same dGPredictor model **retrained on the +ModelSEED compound structures** (expanded group vocabulary; staged under +`../../Biochemistry/Thermodynamics/dGPredictor/modelseed_retrained_dG.json`, +kJ→kcal `/4.184`), recorded as its **own** additive method for the 31,924 +reactions it predicts — next to, and never replacing, the original KEGG-based +`dGPredictor` record. These per-method records sit **next to**, and never +replace, the canonical top-level `deltag` / `deltagerr` / `reversibility` +fields — recording dGPredictor does not alter the canonical free-energy value. The shared heuristic lives in `Estimate_Reaction_Reversibility.py` (`reversibility_from_energy`); the `Update_Reaction_*_Energies.py` scripts attach the operator when they write each method, and `Add_Reaction_Thermodynamics_Operators.py` can (re)generate the @@ -70,6 +76,8 @@ then running these six commands should not cause any changes to appear in the da ./Estimate_Reaction_Reversibility.py EQ # Record dGPredictor additively for every predicted reaction (no canonical change) ./Update_Reaction_dGPredictor_Energies.py +# Record the ModelSEED-retrained dGPredictor as its own additive method +./Update_Reaction_dGPredictor_ModelSEED_Energies.py # Backfill/refresh the per-method [energy, error, operator] triples ./Add_Reaction_Thermodynamics_Operators.py ``` diff --git a/Scripts/Thermodynamics/Rerun_Thermodynamics.sh b/Scripts/Thermodynamics/Rerun_Thermodynamics.sh index 37e20367..f01bbeca 100755 --- a/Scripts/Thermodynamics/Rerun_Thermodynamics.sh +++ b/Scripts/Thermodynamics/Rerun_Thermodynamics.sh @@ -7,5 +7,7 @@ ./Estimate_Reaction_Reversibility.py EQ # Record dGPredictor additively for every predicted reaction (no canonical change) ./Update_Reaction_dGPredictor_Energies.py +# Record the ModelSEED-retrained dGPredictor as its own additive method +./Update_Reaction_dGPredictor_ModelSEED_Energies.py # Backfill/refresh the per-method [energy, error, operator] thermodynamics triples ./Add_Reaction_Thermodynamics_Operators.py diff --git a/Scripts/Thermodynamics/Update_Reaction_dGPredictor_ModelSEED_Energies.py b/Scripts/Thermodynamics/Update_Reaction_dGPredictor_ModelSEED_Energies.py new file mode 100755 index 00000000..e2adae8d --- /dev/null +++ b/Scripts/Thermodynamics/Update_Reaction_dGPredictor_ModelSEED_Energies.py @@ -0,0 +1,81 @@ +#!/usr/bin/env python +import os,sys,json +sys.path.append('../../Libs/Python/') +from BiochemPy import Reactions +from Estimate_Reaction_Reversibility import reversibility_from_energy + +# dGPredictor-ModelSEED is the dGPredictor group-contribution model (Wang et al. +# 2021, Metab Eng) RETRAINED on the ModelSEED compound structures rather than the +# original KEGG-only set. The retrain re-decomposes every ModelSEED compound that +# carries a complete structure into atom-centered fragments (radius 1 & 2), +# expanding the group vocabulary, and refits the same BayesianRidge model on the +# same 4,001 experimental measurements remapped into ModelSEED ID space. It +# predicts dG (kJ/mol, pH 7 / I 0.25 M / 298.15 K) for 31,924 reactions, including +# ~11,400 that the original KEGG-based model could not reach. +# +# This records the retrained estimate as its OWN additive method, "dGPredictor- +# ModelSEED", stored as a [energy, error, operator] record (kJ->kcal /4.184) in +# the JSON thermodynamics dict. It sits NEXT TO the existing "dGPredictor" +# (original KEGG-based) record and the Group-Contribution / eQuilibrator records +# rather than replacing any of them. The operator is this estimate's own +# thermodynamic direction. +# +# It does NOT modify the canonical top-level deltag / deltagerr / reversibility, +# nor the original "dGPredictor" record: this is a description-only addition that +# leaves the served free-energy value under the control of the existing GC/eQ +# pipeline. +# +# Predictions are staged as raw JSON in +# Biochemistry/Thermodynamics/dGPredictor/modelseed_retrained_dG.json, keyed +# ModelSEED-rxn -> {dG_mean, dG_uncer} in kJ/mol. + +KJ_PER_KCAL = 4.184 + +label = "dGPredictor-ModelSEED" +staged = os.path.dirname(__file__)+"/../../Biochemistry/Thermodynamics/dGPredictor/modelseed_retrained_dG.json" + +# rxn -> (kcal mean, kcal err) +dgp = dict() +with open(staged) as fh: + obj = json.load(fh) +for rxn, payload in obj.items(): + if(not isinstance(payload, dict) or "dG_mean" not in payload): + continue + m = payload["dG_mean"] + u = payload.get("dG_uncer", 0.0) + if(not (isinstance(m,(int,float)) and m==m and abs(m)!=float("inf"))): + continue + if(not (isinstance(u,(int,float)) and u==u and abs(u)!=float("inf"))): + u = 0.0 + dg_kcal = round(m/KJ_PER_KCAL, 2) + err_kcal = round(u/KJ_PER_KCAL, 2) + dgp[rxn] = (dg_kcal, err_kcal) + +reactions_helper = Reactions() +reactions_dict = reactions_helper.loadReactions() + +stored=0 +for rxn in sorted(reactions_dict.keys()): + robj = reactions_dict[rxn] + + if(robj.get('status') == 'EMPTY'): + continue + + if(rxn not in dgp): + continue + + (dg_kcal, err_kcal) = dgp[rxn] + + # ADDITIVE record: dGPredictor-ModelSEED [energy, error, operator] alongside + # any GC/eQ/original-dGPredictor records. The operator is this estimate's own + # thermodynamic direction. + operator = reversibility_from_energy(robj, dg_kcal, err_kcal) + if(not isinstance(robj.get('thermodynamics'), dict)): + robj['thermodynamics'] = dict() + robj['thermodynamics'][label] = [dg_kcal, err_kcal, operator] + stored+=1 + +print("dGPredictor-ModelSEED reactions available: "+str(len(dgp))) +print("dGPredictor-ModelSEED records stored additively: "+str(stored)) +print("Saving reactions") +reactions_helper.saveReactions(reactions_dict)