papyrus-scripts 2.0.0__tar.gz → 2.0.0.post1__tar.gz

{papyrus_scripts-2.0.0/src/papyrus_scripts.egg-info → papyrus_scripts-2.0.0.post1}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: papyrus_scripts
-Version: 2.0.0
+Version: 2.0.0.post1
 Summary: A collection of scripts to handle the Papyrus bioactivity dataset
 Home-page: https://github.com/OlivierBeq/Papyrus-scripts
 Author: Olivier J. M. Béquignon - Brandon J. Bongers - Willem Jespers

{papyrus_scripts-2.0.0 → papyrus_scripts-2.0.0.post1}/src/papyrus_scripts/__init__.py

@@ -20,4 +20,4 @@ from .utils.IO import PapyrusVersion
 
 from .oop import PapyrusDataset
 
-__version__ = '2.0.0'
+__version__ = '2.0.0-post1'

{papyrus_scripts-2.0.0 → papyrus_scripts-2.0.0.post1}/src/papyrus_scripts/oop.py

@@ -27,16 +27,16 @@ class PapyrusDataset:
                  chunksize: Optional[int] = 1_000_000, source_path: Optional[str] = None,
                  download_progress: bool = False):
         version = IO.PapyrusVersion(version=version)
+        if not IO.is_local_version_available(version=version.version_old_fmt, root_folder=source_path):
+            download.download_papyrus(outdir=source_path, version=version.version_old_fmt, nostereo=True, stereo=True,
+                                      only_pp=False, structures=True, descriptors='all', progress=download_progress,
+                                      disk_margin=0.0)
         self.papyrus_params = dict(is3d=is3d, version=version, plusplus=plusplus,
                                    chunksize=chunksize, source_path=source_path,
                                    num_rows=IO.get_num_rows_in_file(filetype='bioactivities', is3D=is3d,
                                                                     version=version, plusplus=plusplus,
                                                                     root_folder=source_path),
                                    download_progress=download_progress)
-        if not IO.is_local_version_available(version=version, root_folder=source_path):
-            download.download_papyrus(outdir=source_path, version=version, nostereo=not is3d, stereo=is3d,
-                                      only_pp=plusplus, structures=True, descriptors=None, progress=download_progress,
-                                      disk_margin=0.0)
         self.papyrus_bioactivity_data = reader.read_papyrus(is3d=is3d, version=version, plusplus=plusplus,
                                                             chunksize=chunksize, source_path=source_path)
         self.papyrus_protein_data = reader.read_protein_set(source_path=source_path, version=version)

{papyrus_scripts-2.0.0 → papyrus_scripts-2.0.0.post1}/src/papyrus_scripts/reader.py

@@ -17,7 +17,9 @@ from .utils.mol_reader import MolSupplier
 from .utils.IO import locate_file, process_data_version, TypeDecoder, PapyrusVersion
 
 
-def read_papyrus(is3d: bool = False, version: str = 'latest', plusplus: bool = True, chunksize: Optional[int] = None, source_path: Optional[str] = None) -> Union[Iterator[pd.DataFrame], pd.DataFrame]:
+def read_papyrus(is3d: bool = False, version: str | PapyrusVersion = 'latest', plusplus: bool = True,
+                 chunksize: Optional[int] = None, source_path: Optional[str] = None
+                 ) -> Union[Iterator[pd.DataFrame], pd.DataFrame]:
 
     """Read the Papyrus dataset.
 

{papyrus_scripts-2.0.0 → papyrus_scripts-2.0.0.post1}/src/papyrus_scripts/utils/IO.py

@@ -205,7 +205,7 @@ def is_local_version_available(version: str, root_folder: str = None):
     try:
         _ = process_data_version(version=version, root_folder=root_folder)
         return True
-    except IOError:
+    except (IOError, ValueError):
         return False
 
 def locate_file(dirpath: str, regex_pattern: str):

{papyrus_scripts-2.0.0 → papyrus_scripts-2.0.0.post1/src/papyrus_scripts.egg-info}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: papyrus_scripts
-Version: 2.0.0
+Version: 2.0.0.post1
 Summary: A collection of scripts to handle the Papyrus bioactivity dataset
 Home-page: https://github.com/OlivierBeq/Papyrus-scripts
 Author: Olivier J. M. Béquignon - Brandon J. Bongers - Willem Jespers