Merge branch 'dev' into code_documentation

Author: VenkateshDas

chebai/preprocessing/datasets/pubchem.py

@@ -17,6 +17,7 @@
 import requests
 import torch
 import tqdm
+from datetime import datetime
 
 from chebai.preprocessing import reader as dr
 from chebai.preprocessing.datasets.base import DataLoader, XYBaseDataModule
@@ -35,7 +36,9 @@ class PubChem(XYBaseDataModule):
 
     def __init__(self, *args, k=100000, **kwargs):
         self._k = k
-        self.pubchem_url = "https://ftp.ncbi.nlm.nih.gov/pubchem/Compound/Monthly/2023-11-01/Extras/CID-SMILES.gz"
+        current_year = datetime.today().year
+        current_month = datetime.today().month
+        self.pubchem_url = f"https://ftp.ncbi.nlm.nih.gov/pubchem/Compound/Monthly/{current_year}-{current_month:02d}-01/Extras/CID-SMILES.gz"
 
         super(PubChem, self).__init__(*args, **kwargs)
 

configs/training/pretraining_callbacks.yml

@@ -1,11 +1,11 @@
-- class_path: chebai.trainer.InnerCVTrainer.ModelCheckpointCVSupport
+- class_path: chebai.callbacks.model_checkpoint.CustomModelCheckpoint
   init_args:
     monitor: val_loss
     mode: 'min'
     filename: 'best_{epoch}_{val_loss:.4f}'
     every_n_epochs: 1
     save_top_k: 5
-- class_path: chebai.trainer.InnerCVTrainer.ModelCheckpointCVSupport
+- class_path: chebai.callbacks.model_checkpoint.CustomModelCheckpoint
   init_args:
     filename: 'per_{epoch}_{val_loss:.4f}'
     every_n_epochs: 5

setup.py

@@ -14,6 +14,7 @@
     author_email="martin.glauer@ovgu.de",
     description="",
     zip_safe=False,
+    python_requires="<=3.11.8",
     install_requires=[
         "certifi",
         "idna",
@@ -45,6 +46,7 @@
         "seaborn",
         "deepsmiles",
         "iterative-stratification",
+        "wandb",
     ],
     extras_require={"dev": ["black", "isort", "pre-commit"]},
 )