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…

Machine learning and neural network models for CHI logD prediction based on ¹H and ¹³C NMR spectral data. Supplementary code for the third paper in the "From NMR to AI" series.

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

PDBFixer fixes problems in PDB files

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

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 scripts used in the results preparation for the second reserach paper codenamed as NMR-AI.