Add EGAT reaction-enthalpy (DH) inference container#37
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Self-contained Docker/Apptainer container that predicts heat of reaction (DH, kcal/mol) from atom-mapped reaction SMILES using an embedding-based EGATReactionNet model trained on RGD1-CHNO (test MAE 1.53 kcal/mol, R2 0.983). - src/rxn_egat: vendored, dependency-light inference package (EGATConv, exact return_matrix/return_reactive featurization, ring detection, model). - predict_enthalpy_csv.py: CSV entrypoint (reaction_smiles or reactant/product columns). Both endothermic (+DH) and exothermic (-DH) predicted symmetrically. - Dockerfile + enthalpy.def build files; environment.yml; pytest suite. - CPU-optimized inference: ~8 torch threads + parallel featurization workers (~3x faster, fp32 unchanged).
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Self-contained Docker/Apptainer container that predicts heat of reaction (DH, kcal/mol) from atom-mapped reaction SMILES using an embedding-based EGATReactionNet model trained on RGD1-CHNO (test MAE 1.53 kcal/mol, R2 0.983).