rowan-python 3.1.2__tar.gz → 3.1.3__tar.gz

{rowan_python-3.1.2 → rowan_python-3.1.3}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: rowan-python
-Version: 3.1.2
+Version: 3.1.3
 Summary: Rowan Python Library
 Project-URL: Homepage, https://github.com/rowansci/rowan-client
 Project-URL: Bug Tracker, https://github.com/rowansci/rowan-client/issues

{rowan_python-3.1.2 → rowan_python-3.1.3}/pixi.lock

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 packages:
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   build_number: 20
@@ -1170,11 +1170,6 @@ packages:
   - pip ; extra == 'install-types'
   - orjson ; extra == 'faster-cache'
   requires_python: '>=3.10'
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-  version: 0.15.18
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@@ -1215,11 +1210,6 @@ packages:
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   version: 1.0.4
@@ -1384,6 +1374,11 @@ packages:
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   name: pure-eval
   version: 0.2.3
@@ -1770,13 +1765,6 @@ packages:
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-  version: 8.4.1
-  sha256: 482be17c6991b8c19c5429a1e995d9b0efdbb63172824c41f99965dc0ade8ec2
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   name: iniconfig
   version: 2.3.0
@@ -1919,6 +1907,13 @@ packages:
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   - flake8 ; extra == 'dev'
   - wheel ; extra == 'dev'
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+  name: click
+  version: 8.4.2
+  sha256: e6f9f66136c816745b9d65817da91d61d957fb16e02e4dcd0552553c5a197b76
+  requires_dist:
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   name: pydantic
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@@ -1931,3 +1926,8 @@ packages:
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   - tzdata ; python_full_version >= '3.9' and sys_platform == 'win32' and extra == 'timezone'
   requires_python: '>=3.9'
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+  name: ruff
+  version: 0.15.19
+  sha256: 5a2c86ba6870dd415a9d9eb8be94d7924ebec6a26ffc7958ec7ca29d4bff967d
+  requires_python: '>=3.7'

{rowan_python-3.1.2 → rowan_python-3.1.3}/pyproject.toml

@@ -1,6 +1,6 @@
 [project]
 name = "rowan-python"
-version = "3.1.2"
+version = "3.1.3"
 description = "Rowan Python Library"
 readme = "README.md"
 requires-python = ">=3.12"

{rowan_python-3.1.2 → rowan_python-3.1.3}/rowan/molecule.py

@@ -280,7 +280,8 @@ def load_named_ligands(path: Path | str) -> dict[str, Molecule]:
     Molecule names are read from the title field of each record. Use this when
     ligand identity needs to be preserved - for example, building a ligand dict
     for an RBFE workflow where names are used as keys throughout submission and
-    results.
+    results. Every record must therefore have a unique name; duplicates raise
+    rather than silently collapsing into one ligand.
 
     Supported formats (all carry per-molecule name fields):
     - SDF / MOL (``.sdf``, ``.mol``) - name from the title line
@@ -288,7 +289,8 @@ def load_named_ligands(path: Path | str) -> dict[str, Molecule]:
 
     :param path: Path to an SDF, MOL, or MOL2 file.
     :returns: Dict mapping ligand name to Molecule, in file order.
-    :raises ValueError: If no valid molecules are found or the format is unsupported.
+    :raises ValueError: If no valid molecules are found, the format is
+        unsupported, or two records share a name.
     """
     path = Path(path)
     suffix = path.suffix.lower()
@@ -311,4 +313,13 @@ def load_named_ligands(path: Path | str) -> dict[str, Molecule]:
     if not pairs:
         raise ValueError(f"No valid molecules found in {path}")
 
+    # require every record to have a unique name rather than dropping data
+    names = [name for name, _ in pairs]
+    duplicates = sorted({name for name in names if names.count(name) > 1})
+    if duplicates:
+        raise ValueError(
+            f"Ligand names must be unique, but {path} repeats: {', '.join(duplicates)}. "
+            "Rename the duplicate records before loading."
+        )
+
     return {name: Molecule(_stjames=stjames.Molecule.from_rdkit(rdkm)) for name, rdkm in pairs}