Solvation data preparation

.gitignore

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+data/solvation/**/*.csv
+
+
 scripts/*.txt
 slurm.*
 .old

data/solvation/README.md

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+# Solvation Data
+
+Computed solvation free energies and enthalpies at 298.15 K for solute–solvent pairs, generated
+by the COSMO-RS-based workflow described in the QuantumPioneer project paper. Each CSV file
+corresponds to a single solvent (295 solvents total) and contains solvation properties for
+every solute evaluated in that solvent.
+
+## Dataset Schemas
+
+### Closed-Shell and Open-Shell Species
+
+| Column             | Description                                                     |
+|--------------------|-----------------------------------------------------------------|
+| `smiles`           | Canonical SMILES of the solute                                  |
+| `Gsolv (kcal/mol)` | Solvation free energy of the solute in this solvent at 298.15 K |
+| `Hsolv (kcal/mol)` | Solvation enthalpy of the solute in this solvent at 298.15 K    |
+
+The two directories differ only in the type of solute: `closed_shell_species` contains
+non-radical solutes, while `open_shell_species` contains radicals.
+
+### Transition States
+
+| Column                       | Description                                                                |
+|------------------------------|----------------------------------------------------------------------------|
+| `rxn_smiles`                 | Reaction SMILES (`r1.r2>>p1.p2`)                                           |
+| `Gsolv (kcal/mol)`           | Solvation free energy of the transition state `ts` at 298.15 K             |
+| `r1_Gsolv`                   | Solvation free energy of reactant `r1` at 298.15 K                         |
+| `r2_Gsolv`                   | Solvation free energy of reactant `r2` at 298.15 K                         |
+| `p1_Gsolv`                   | Solvation free energy of product `p1` at 298.15 K                          |
+| `p2_Gsolv`                   | Solvation free energy of product `p2` at 298.15 K                          |
+| `DDGsolv_forward (kcal/mol)` | Solvation free energy of activation in the forward direction (`r1.r2>>ts`) |
+| `DDGsolv_reverse (kcal/mol)` | Solvation free energy of activation in the reverse direction (`p1.p2>>ts`) |
+| `Hsolv (kcal/mol)`           | Solvation enthalpy of the transition state `ts` at 298.15 K                |
+| `r1_Hsolv`                   | Solvation enthalpy of reactant `r1` at 298.15 K                            |
+| `r2_Hsolv`                   | Solvation enthalpy of reactant `r2` at 298.15 K                            |
+| `p1_Hsolv`                   | Solvation enthalpy of product `p1` at 298.15 K                             |
+| `p2_Hsolv`                   | Solvation enthalpy of product `p2` at 298.15 K                             |
+| `DDHsolv_forward (kcal/mol)` | Solvation enthalpy of activation in the forward direction (`r1.r2>>ts`)    |
+| `DDHsolv_reverse (kcal/mol)` | Solvation enthalpy of activation in the reverse direction (`p1.p2>>ts`)    |
+
+All energies are in kcal/mol.
+
+## Directory Structure
+
+```
+data/solvation/
+├── closed_shell_species/
+│   ├── a/
+│   │   ├── acetaldehyde.csv
+│   │   ├── aceticacid.csv
+│   │   └── ...
+│   ├── b/
+│   └── ...
+├── open_shell_species/
+│   ├── a/
+│   │   ├── acetaldehyde.csv
+│   │   └── ...
+│   ├── b/
+│   └── ...
+├── transition_states/
+│   ├── a/
+│   │   ├── acetaldehyde.csv
+│   │   └── ...
+│   ├── b/
+│   └── ...
+└── README.md
+```
+
+Within each top-level category the files are organized into subdirectories named after
+the first alphabetical character of the solvent name (e.g. `a/`, `b/`, …). Each CSV
+file is named `<solvent_name>.csv`, where `<solvent_name>` is the COSMO-RS solvent
+identifier.