onepot 0.1.0__tar.gz

onepot-0.1.0/PKG-INFO

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+Metadata-Version: 2.3
+Name: onepot
+Version: 0.1.0
+Summary: Python client for the onepot API
+Requires-Dist: httpx==0.28.1
+Requires-Python: >=3.11
+Description-Content-Type: text/markdown
+
+# onepot-api
+
+Python client for the onepot API.
+
+## Installation
+
+```bash
+uv add onepot
+# or
+pip install onepot
+```
+
+## Usage
+
+```python
+from onepot import Client
+
+client = Client(api_key="your-api-key")
+
+response = client.search(
+    smiles_list=["Cc1c(C(=O)Nc2ccc(N3CC(C)OC(C)C3)nc2)cccc1-c1ccc(OC(F)(F)F)cc1", ...],
+    max_results=10,
+    include_chemistry_risk_score=True,
+)
+```
+
+## Pricing
+
+Credits are charged per SMILES in the query:
+
+| Option | Credits per SMILES |
+|--------|-------------------|
+| Base search | 1 |
+| `include_chemistry_risk=True` | 5 |
+| `include_chemistry_risk_score=True` | 10 |
+
+## Response Format
+
+```python
+{
+    "queries": [
+        {
+            "query_smiles": "Cc1c(C(=O)Nc2ccc(N3CC(C)OC(C)C3)nc2)cccc1-c1ccc(OC(F)(F)F)cc1",
+            "query_inchikey": "VZZJRYRQSPEMTK-CALCHBBNSA-N",
+            "results": [
+                {
+                    "smiles": "CCO",
+                    "inchikey": "VZZJRYRQSPEMTK-CALCHBBNSA-N",
+                    "similarity": 1.0,
+                    "supplier_risk": "medium",
+                    "price_usd": 250,
+                    "chemistry_risk": "medium",    # if include_chemistry_risk=True
+                    "chemistry_risk_score": 0.5    # if include_chemistry_risk_score=True
+                },
+                ...
+            ]
+        },
+        ...
+    ],
+    "credits_used": 10,
+    "credits_remaining": 990
+}
+```

onepot-0.1.0/README.md

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+# onepot-api
+
+Python client for the onepot API.
+
+## Installation
+
+```bash
+uv add onepot
+# or
+pip install onepot
+```
+
+## Usage
+
+```python
+from onepot import Client
+
+client = Client(api_key="your-api-key")
+
+response = client.search(
+    smiles_list=["Cc1c(C(=O)Nc2ccc(N3CC(C)OC(C)C3)nc2)cccc1-c1ccc(OC(F)(F)F)cc1", ...],
+    max_results=10,
+    include_chemistry_risk_score=True,
+)
+```
+
+## Pricing
+
+Credits are charged per SMILES in the query:
+
+| Option | Credits per SMILES |
+|--------|-------------------|
+| Base search | 1 |
+| `include_chemistry_risk=True` | 5 |
+| `include_chemistry_risk_score=True` | 10 |
+
+## Response Format
+
+```python
+{
+    "queries": [
+        {
+            "query_smiles": "Cc1c(C(=O)Nc2ccc(N3CC(C)OC(C)C3)nc2)cccc1-c1ccc(OC(F)(F)F)cc1",
+            "query_inchikey": "VZZJRYRQSPEMTK-CALCHBBNSA-N",
+            "results": [
+                {
+                    "smiles": "CCO",
+                    "inchikey": "VZZJRYRQSPEMTK-CALCHBBNSA-N",
+                    "similarity": 1.0,
+                    "supplier_risk": "medium",
+                    "price_usd": 250,
+                    "chemistry_risk": "medium",    # if include_chemistry_risk=True
+                    "chemistry_risk_score": 0.5    # if include_chemistry_risk_score=True
+                },
+                ...
+            ]
+        },
+        ...
+    ],
+    "credits_used": 10,
+    "credits_remaining": 990
+}
+```

onepot-0.1.0/pyproject.toml

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+[project]
+name = "onepot"
+version = "0.1.0"
+description = "Python client for the onepot API"
+readme = "README.md"
+requires-python = ">=3.11"
+dependencies = ["httpx==0.28.1"]
+
+[build-system]
+requires = ["uv_build"]
+build-backend = "uv_build"

onepot-0.1.0/src/onepot/__init__.py

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+from .client import Client
+
+__all__ = ["Client"]

onepot-0.1.0/src/onepot/client.py

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+import httpx
+
+
+class Client:
+    def __init__(self, api_key: str):
+        self.api_key = api_key
+        self.base_url = "https://api.onepot.ai"
+        self.client = httpx.Client(
+            headers={"X-API-Key": api_key},
+            timeout=240.0,
+            follow_redirects=True,
+        )
+
+    def search(
+        self,
+        smiles_list: list[str],
+        max_results: int = 100,
+        substructure_search: bool = False,
+        max_depth: int = 1,
+        include_chemistry_risk: bool = False,
+        include_chemistry_risk_score: bool = False,
+    ):
+        """Search for purchasable analogs of the given molecules.
+
+        Args:
+            smiles_list: List of SMILES strings to search.
+            max_results: Maximum results per query (default 100).
+            substructure_search: Match substructures instead of similarity.
+            max_depth: Synthesis depth (currently only 1 supported).
+            include_chemistry_risk: Include chemistry_risk field (low/medium/high).
+            include_chemistry_risk_score: Include raw probability score (0-1).
+
+        Returns:
+            Dict with:
+                - queries: List of query results, each containing query_smiles, query_inchikey,
+                  and results (list of {smiles, inchikey, similarity, supplier_risk, price_usd,
+                  and optionally chemistry_risk/chemistry_risk_score}).
+                - credits_used: Number of credits consumed.
+                - credits_remaining: Remaining credit balance.
+        """
+        resp = self.client.post(
+            f"{self.base_url}/v1/search",
+            json={
+                "smiles_list": smiles_list,
+                "max_results": max_results,
+                "substructure_search": substructure_search,
+                "max_depth": max_depth,
+                "include_chemistry_risk": include_chemistry_risk,
+                "include_chemistry_risk_score": include_chemistry_risk_score,
+            },
+        )
+        if not resp.is_success:
+            print(f"Error {resp.status_code}: {resp.text}")
+        resp.raise_for_status()
+        return resp.json()