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Desp-ML
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Bioactivity_report_QM9

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Dataset card Data Studio Files Files and versions

Desp-ML commited on Apr 24, 2025

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@@ -4202,10 +4202,9 @@ The dataset consists of computed geometric, energetic, electronic, and thermodyn
 This pipeline transforms raw .xyz molecular files into a structured ML-ready format by:
     1. Extracting properties
     2. Calculating ECFP4 fingerprints
-    3. Cleaning and filtering problematic entries
-    4. Organizing columns and unpacking features
-    5. Finalizing the dataset for ML
-    6. Splitting it into training, validation, and test sets
 ### Scripts

 This pipeline transforms raw .xyz molecular files into a structured ML-ready format by:
     1. Extracting properties
     2. Calculating ECFP4 fingerprints
+    3. Organizing columns and unpacking features
+    4. Finalizing the dataset for ML
+    5. Splitting it into training, validation, and test sets
 ### Scripts