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1. ClusMol_Analysis ClusMol_Analysis Public

   A suite of tools for molecular clustering based on SMILES strings. This project supports multiple clustering methods, including distance-based clustering and Tanimoto similarity.

   Python

2. MolTautomerGenerator MolTautomerGenerator Public

   This script automates the generation of tautomers from a CSV file containing SMILES and MoleculeID columns. It utilises the open-source Java library "ambit-tautomers-2.0.0-SNAPSHOT" for tautomer ge…

   Python

3. QM_Calculations_OpenSource QM_Calculations_OpenSource Public

   This script runs DFT calculations using GAMESS for multiple input files stored in a specified folder, running calculations sequentially and storing outputs for analysis, facilitating batch computat…

   Python

4. Cheminformatics_App_with-SQL Cheminformatics_App_with-SQL Public

   Python

5. MolSol MolSol Public

   A graph neural network framework for molecular solubility prediction that integrates both structural (graph-based) and physchem descriptors. The model supports uncertainty quantification, detailed …

   Python