bayesianflow-for-chem 1.2.6__tar.gz → 1.2.7__tar.gz

{bayesianflow_for_chem-1.2.6 → bayesianflow_for_chem-1.2.7}/PKG-INFO

@@ -1,6 +1,6 @@
-Metadata-Version: 2.2
+Metadata-Version: 2.4
 Name: bayesianflow_for_chem
-Version: 1.2.6
+Version: 1.2.7
 Summary: Bayesian flow network framework for Chemistry
 Home-page: https://augus1999.github.io/bayesian-flow-network-for-chemistry/
 Author: Nianze A. Tao
@@ -39,6 +39,7 @@ Dynamic: description-content-type
 Dynamic: home-page
 Dynamic: keywords
 Dynamic: license
+Dynamic: license-file
 Dynamic: project-url
 Dynamic: provides-extra
 Dynamic: requires-dist

{bayesianflow_for_chem-1.2.6 → bayesianflow_for_chem-1.2.7}/bayesianflow_for_chem/__init__.py

@@ -7,5 +7,5 @@ from . import data, tool, train, scorer
 from .model import ChemBFN, MLP
 
 __all__ = ["data", "tool", "train", "scorer", "ChemBFN", "MLP"]
-__version__ = "1.2.6"
+__version__ = "1.2.7"
 __author__ = "Nianze A. Tao (Omozawa Sueno)"

{bayesianflow_for_chem-1.2.6 → bayesianflow_for_chem-1.2.7}/bayesianflow_for_chem/tool.py

@@ -161,6 +161,8 @@ def split_dataset(
     :return:
     :rtype: None
     """
+    if isinstance(file, Path):
+        file = file.__str__()
     assert file.endswith(".csv")
     assert len(split_ratio) == 3
     assert method in ("random", "scaffold")
@@ -170,7 +172,7 @@ def split_dataset(
     raw_data = data[1:]
     smiles_idx = []  # only first index will be used
     for key, h in enumerate(header):
-        if h.lower() == "smiles":
+        if "smiles" in h.lower():
             smiles_idx.append(key)
     assert len(smiles_idx) > 0
     data_len = len(raw_data)
@@ -186,6 +188,14 @@ def split_dataset(
         scaffolds: Dict[str, List] = {}
         for key, d in enumerate(raw_data):
             # compute Bemis-Murcko scaffold
+            if len(smiles_idx) > 1:
+                warnings.warn(
+                    "\033[32;1m"
+                    f"We found {len(smiles_idx)} SMILES strings in a row!"
+                    " Only the first SMILES will be used to compute the molecular scaffold."
+                    "\033[0m",
+                    stacklevel=2,
+                )
             scaffold = MurckoScaffoldSmiles(d[smiles_idx[0]])
             if scaffold in scaffolds:
                 scaffolds[scaffold].append(key)

{bayesianflow_for_chem-1.2.6 → bayesianflow_for_chem-1.2.7}/bayesianflow_for_chem.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
-Metadata-Version: 2.2
+Metadata-Version: 2.4
 Name: bayesianflow_for_chem
-Version: 1.2.6
+Version: 1.2.7
 Summary: Bayesian flow network framework for Chemistry
 Home-page: https://augus1999.github.io/bayesian-flow-network-for-chemistry/
 Author: Nianze A. Tao
@@ -39,6 +39,7 @@ Dynamic: description-content-type
 Dynamic: home-page
 Dynamic: keywords
 Dynamic: license
+Dynamic: license-file
 Dynamic: project-url
 Dynamic: provides-extra
 Dynamic: requires-dist