bayesianflow-for-chem 1.2.6__py3-none-any.whl → 1.2.7__py3-none-any.whl

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/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.dist-info → bayesianflow_for_chem-1.2.7.dist-info}/METADATA

@@ -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-1.2.7.dist-info/RECORD

@@ -0,0 +1,12 @@
+bayesianflow_for_chem/__init__.py,sha256=xYC8F86oe8y40GGqzGGjbbjSXPK16Qci8XqDMjrbxK8,293
+bayesianflow_for_chem/data.py,sha256=9tpRba40lxwrB6aPSJMkxUglEVC3VEQC9wWxhDuz3Q8,7760
+bayesianflow_for_chem/model.py,sha256=HvEvW_xRbkv4eSv5lhd72BJMZkg-ZACEi1DAW3p5Q1Y,35918
+bayesianflow_for_chem/scorer.py,sha256=mV1vX8aBGFra2BE7N8WHihVIo3dXmUdPQIGfSaiuNdk,4084
+bayesianflow_for_chem/tool.py,sha256=yZrWCI3Zi6EHxo3zqCU_ebmzVECaco8Vbx-oTg-rHhg,24118
+bayesianflow_for_chem/train.py,sha256=kj6icGqymUUYopDtpre1oE_wpvpeNilbpzgffBsd1tk,9589
+bayesianflow_for_chem/vocab.txt,sha256=HgtAZmpWYk4y8PqEVC4vqut1vE75DfRKE_10s2UW0rU,790
+bayesianflow_for_chem-1.2.7.dist-info/licenses/LICENSE,sha256=hIahDEOTzuHCU5J2nd07LWwkLW7Hko4UFO__ffsvB-8,34523
+bayesianflow_for_chem-1.2.7.dist-info/METADATA,sha256=9v-CEHo1DJGmgwopQiQ68sFEaUZkHzFIhfiNTL2r6mc,5913
+bayesianflow_for_chem-1.2.7.dist-info/WHEEL,sha256=0CuiUZ_p9E4cD6NyLD6UG80LBXYyiSYZOKDm5lp32xk,91
+bayesianflow_for_chem-1.2.7.dist-info/top_level.txt,sha256=KHsanI3BMCt8D9Qpze2ycrF6nMa3PyojgO6eS1c8kco,22
+bayesianflow_for_chem-1.2.7.dist-info/RECORD,,

{bayesianflow_for_chem-1.2.6.dist-info → bayesianflow_for_chem-1.2.7.dist-info}/WHEEL

@@ -1,5 +1,5 @@
 Wheel-Version: 1.0
-Generator: setuptools (75.8.0)
+Generator: setuptools (80.3.1)
 Root-Is-Purelib: true
 Tag: py3-none-any
 

bayesianflow_for_chem-1.2.6.dist-info/RECORD

@@ -1,12 +0,0 @@
-bayesianflow_for_chem/__init__.py,sha256=sdyCK-Zd32-FNOcjuSB02ABx8vn53phorQeVqyWMWk4,293
-bayesianflow_for_chem/data.py,sha256=9tpRba40lxwrB6aPSJMkxUglEVC3VEQC9wWxhDuz3Q8,7760
-bayesianflow_for_chem/model.py,sha256=HvEvW_xRbkv4eSv5lhd72BJMZkg-ZACEi1DAW3p5Q1Y,35918
-bayesianflow_for_chem/scorer.py,sha256=mV1vX8aBGFra2BE7N8WHihVIo3dXmUdPQIGfSaiuNdk,4084
-bayesianflow_for_chem/tool.py,sha256=VuEqbT7Qraa4vnKMHbToyAYIiRoQI7gEPLKEBCWGmVg,23706
-bayesianflow_for_chem/train.py,sha256=kj6icGqymUUYopDtpre1oE_wpvpeNilbpzgffBsd1tk,9589
-bayesianflow_for_chem/vocab.txt,sha256=HgtAZmpWYk4y8PqEVC4vqut1vE75DfRKE_10s2UW0rU,790
-bayesianflow_for_chem-1.2.6.dist-info/LICENSE,sha256=hIahDEOTzuHCU5J2nd07LWwkLW7Hko4UFO__ffsvB-8,34523
-bayesianflow_for_chem-1.2.6.dist-info/METADATA,sha256=Akoh5dQW_0jeYuGC4ZKKYHS1WJn0xRwGDr7ut-Q-5sc,5890
-bayesianflow_for_chem-1.2.6.dist-info/WHEEL,sha256=In9FTNxeP60KnTkGw7wk6mJPYd_dQSjEZmXdBdMCI-8,91
-bayesianflow_for_chem-1.2.6.dist-info/top_level.txt,sha256=KHsanI3BMCt8D9Qpze2ycrF6nMa3PyojgO6eS1c8kco,22
-bayesianflow_for_chem-1.2.6.dist-info/RECORD,,