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27 changes: 27 additions & 0 deletions docs/content/cli.mdx
Original file line number Diff line number Diff line change
Expand Up @@ -262,6 +262,33 @@ After checkout, configure:
- `HEDGEHOG_FSSCORE_PYTHON` to an isolated FSScore environment
- `HEDGEHOG_FSSCORE_MODEL_PATH` (or `HEDGEHOG_FSSCORE_REPO_PATH`)

## `hedgehog setup gasa`

Bootstraps the optional GASA scorer checkout and isolated worker environment,
then prints a ready-to-copy `HEDGEHOG_GASA_COMMAND` template for synthesis
configuration.

```bash
uv run hedgehog setup gasa
```

Options:

| Option | Short | Type | Default | Description |
|--------|-------|------|---------|-------------|
| `--yes` | `-y` | `FLAG` | `False` | Auto-accept checkout and dependency installs. |
| `--python` | | `TEXT` | `None` | Python interpreter for the worker venv. Defaults to `python3.10`, then falls back to `python3.11`. |

Examples:

```bash
# Bootstrap the worker and print the command template
uv run hedgehog setup gasa --yes

# Force worker setup to use a specific interpreter
uv run hedgehog setup gasa --python python3.11 --yes
```

## `hedgehog setup nonpher-check`

Validates optional Nonpher runtime for the synthesis `nonpher` scorer.
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1 change: 1 addition & 0 deletions docs/content/configuration/reference.mdx
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Expand Up @@ -785,6 +785,7 @@ Optional external scorers are configured outside the base dependency set:
- `HEDGEHOG_FSSCORE_MODEL_PATH` sets an explicit checkpoint path. Alternatively, set `HEDGEHOG_FSSCORE_REPO_PATH` and HEDGEHOG resolves the default checkpoint under `models/`.
- `HEDGEHOG_FSSCORE_COMMAND` can provide a custom command template using `{input}`, `{output}`, `{smiles_col}`, `{model_path}`, `{batch_size}`, and `{n_jobs}` placeholders.
- `HEDGEHOG_GASA_COMMAND` can provide a custom batch command template using `{input}`, `{output}`, `{smiles_col}`, `{model_path}`, `{batch_size}`, and `{n_jobs}` placeholders.
- `uv run hedgehog setup gasa --yes` bootstraps the optional worker checkout and prints a command template you can export as `HEDGEHOG_GASA_COMMAND`.
- `HEDGEHOG_GASA_EXECUTABLE` points to a local executable; `HEDGEHOG_GASA_API_URL` points to a local loopback API endpoint. With `HEDGEHOG_AUTO_INSTALL=1`, missing backend can be auto-populated through `ensure_gasa_worker` + `hedgehog.workers.gasa_worker`. If backend setup still fails, scores default to `NaN` with a warning.

---
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1 change: 1 addition & 0 deletions docs/content/pipeline/synthesis.mdx
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Expand Up @@ -81,6 +81,7 @@ uv run hedgehog setup nonpher-check --python /mnt/ligandpro/shared_storage/data/
- **How it works**: GASA supports three local adapters: `gasa.command` / `HEDGEHOG_GASA_COMMAND`, `gasa.executable` / `HEDGEHOG_GASA_EXECUTABLE`, and `gasa.api_url` / `HEDGEHOG_GASA_API_URL` (loopback URLs only).
- **Auto-install behavior**: with `--auto-install` / `HEDGEHOG_AUTO_INSTALL=1`, if no backend is configured, HEDGEHOG bootstraps an isolated `uv` runtime in `$HEDGEHOG_OPTIONAL_ENV_ROOT/gasa` (or `.venv-gasa-worker`) and injects a local `hedgehog.workers.gasa_worker` command automatically.
- **Missing backend behavior**: if auto-setup is unavailable and no backend is configured, HEDGEHOG logs a clear warning and returns `NaN` for `gasa_score`.
- **Setup helper**: run `uv run hedgehog setup gasa --yes` to create the worker environment and print a ready-to-copy `HEDGEHOG_GASA_COMMAND` template.
- **Portability requirement**: set `HEDGEHOG_OPTIONAL_ENV_ROOT` to a writable host-local path (for example `~/work/hedgehog_optional_envs`), while keeping run outputs in shared storage.

## AiZynthFinder Retrosynthesis
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