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1. logD_predictor logD_predictor Public

   Prediction of CHI logD from ¹H/¹³C NMR spectra and molecular fingerprints using ML and deep learning.

   Python 3 2

2. AutoDock_vina_pipeline AutoDock_vina_pipeline Public

   This repository provides an automated docking solution for ligands and receptor proteins using AutoDock Vina and P2Rank, enhanced with a Streamlit-based web interface for simple and intuitive brows…

   Python 6 2

3. Demiurge Demiurge Public

   Demiurge is a Python tool for generating ML input data from simulated ¹H/¹³C NMR spectra or ECFP4 fingerprints. It uses local NMRshiftDB2 prediction and RDKit, producing ML-ready CSVs from SMILES i…

   Python 3 1

4. pKa_fitter pKa_fitter Public

   This repository provides an easy-to-use graphical user interface (GUI) for fitting a Henderson-Hasselbalch curve to experimental data and calculating pKa values.

   HTML

5. Curator Curator Public

   Remove structural duplicates from a CSV before QSPR / QSAR modelling. Duplicates are detected by comparing canonical chemical identity (InChIKey), not by raw SMILES text.

   Python

6. Lurker_Pro Lurker_Pro Public

   Advanced files/directories search tool. Searches by keyword list, browses packed archives.

   Python 3