rowan-python 3.1.2__py3-none-any.whl → 3.1.3__py3-none-any.whl

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}

{rowan_python-3.1.2.dist-info → rowan_python-3.1.3.dist-info}/METADATA

@@ -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.dist-info → rowan_python-3.1.3.dist-info}/RECORD

@@ -4,7 +4,7 @@ rowan/calculation.py,sha256=lZZ52DxPsuJWCTzFZXjhauHK6dV0KCUwzoxtmoxSY48,3442
 rowan/config.py,sha256=TejQKSxnzNKKTNL9-2bCLq6RvAh54oVA5Ivl1p_ZT8Q,20899
 rowan/constants.py,sha256=emCH4m9OL2Hm5E-6mJGM_FgzrK_JrZT-FiKJ6pMNQ4Y,84
 rowan/folder.py,sha256=eyKdZjHR-LsNK0yS8iedb0vPi3OB10gluuA1-Ee_JCg,9202
-rowan/molecule.py,sha256=AcH13oKxfysQ5y44bxucUVlUdV1BTT6vwjBANP-waVo,10296
+rowan/molecule.py,sha256=LyneBgSbNS7ByQ2sI8hcRLOXwljZMZQtALgAYcqX2tM,10844
 rowan/project.py,sha256=RtxYE9jv3Yz6fH5I56iDGRG5EbwlOHiSK-HF1uxc0d4,4582
 rowan/protein.py,sha256=hfDqk_LgU8o39Zg2kHHWf8EqPcQOnT3Mo43Ik1gAO68,14856
 rowan/py.typed,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
@@ -49,7 +49,7 @@ rowan/workflows/solvent_dependent_conformers.py,sha256=Z2xESmcM8WcTsR2TSTUa--Rrh
 rowan/workflows/spin_states.py,sha256=rjkgie2-XVNIN7O6P93yn6EPv9Ogjy8iTj3ufZIsUgY,9331
 rowan/workflows/strain.py,sha256=kCW_BlX__sdQG1JVbFZuB-57rkpnxa_JCw3h4uKdGDk,6425
 rowan/workflows/tautomer_search.py,sha256=mbRl0ZJ7wibueRF8c8_idhXJ1rtwg7LBt--5QwQ_Cck,5767
-rowan_python-3.1.2.dist-info/METADATA,sha256=poPK5z_485P_QgH_M-RVS8GkqGUhlojTCR5BlZW-iC0,2052
-rowan_python-3.1.2.dist-info/WHEEL,sha256=mffPy8wBnZQn2VnJUU5jE99KsxaSfiyMHV9Yt0aLVxs,87
-rowan_python-3.1.2.dist-info/licenses/LICENSE,sha256=i05z7xEhyrg6f8j0lR3XYjShnF-MJGFQ-DnpsZ8yiVI,1084
-rowan_python-3.1.2.dist-info/RECORD,,
+rowan_python-3.1.3.dist-info/METADATA,sha256=mv9y4fxN9Ds7WCnd2W-vZL-LdLCNkp_1XxWipE5Q2Yg,2052
+rowan_python-3.1.3.dist-info/WHEEL,sha256=mffPy8wBnZQn2VnJUU5jE99KsxaSfiyMHV9Yt0aLVxs,87
+rowan_python-3.1.3.dist-info/licenses/LICENSE,sha256=i05z7xEhyrg6f8j0lR3XYjShnF-MJGFQ-DnpsZ8yiVI,1084
+rowan_python-3.1.3.dist-info/RECORD,,