D4CMPP2 0.4.0__py3-none-any.whl

D4CMPP2/_Data/README.md

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+# Reference
+- Solubility (Aqsoldb): https://dataverse.harvard.edu/dataset.xhtml?persistentId=doi:10.7910/DVN/OVHAW8
+
+- Melting point (Bradley Double Plus Good Melting Point): https://figshare.com/articles/dataset/Jean_Claude_Bradley_Double_Plus_Good_Highly_Curated_and_Validated_Melting_Point_Dataset/1031638
+
+- Lipophilicity (logD7.4): https://github.com/nanxstats/logd74
+
+- optical (DB for chromophore) : https://www.nature.com/articles/s41597-020-00634-8#code-availability 

D4CMPP2/_Data/__init__.py

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+import pandas as pd
+import os
+
+
+
+def get_data(file):
+    """Get the data from the file
+    
+    Args:
+        file: str, the file name
+
+    returns:
+        pd.DataFrame, the data in the file
+
+    """
+    
+    base_dir = os.path.dirname(os.path.abspath(__file__))
+    file = file+'.csv' if not file.endswith('.csv') else file
+    file = os.path.join(base_dir, file)
+    if os.path.exists(file):
+        return pd.read_csv(file)
+    else:
+        avilable_files = [f for f in os.listdir(base_dir) if f.endswith('.csv')]
+        error = f"The file {file} does not exist"
+        error += f"Tha available files are: {avilable_files}"
+        raise Exception(error)