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1. analyze_replicates analyze_replicates Public

   Python 1

2. brics-fragmentation brics-fragmentation Public

   This notebook fragments molecules using BRICSDecompose module from RDKit. It requires an input CSV files containing a list SMILES strings and their IDs. The script is fully editable and you also ha…

   Jupyter Notebook

3. csv2sdf_converter csv2sdf_converter Public

   Convert your CSV files to SDF on the go.

   Python

4. sdf2csv_converter sdf2csv_converter Public

   Easily read your in silico results by converting SDF files to CSV

   Python

5. parse_smiles parse_smiles Public

   Parse and validate SMILES strings using RDKit.

   Python

6. molecule-standardization molecule-standardization Public

   Molecule Standardization and Filtering Pipeline

   Jupyter Notebook