Message Passing Neural Networks for Molecule Property Prediction

Generate 3D conformers from a SMILES string with RDKit, pick the median conformer, and export it as a PDB file. Use this for high‑quality rendering in PyMol to create publication-ready images.

Machine Learning and Computer Vision Engineer - Technical Interview Questions

This repo is meant to serve as a guide for Machine Learning/AI technical interviews.

Drug Overlapper is a modular Python pipeline for generating conformers, scoring molecular overlaps from SDF files, and exporting results as HTML and pickle files.

Repo containing the code of the peptide design genetic algorithm (PDGA).

Repository for the NPstereo chirality prediction tool

Chiral Version of the MinHashed Atom-Pair Fingerprint

Open-source version of the MXFP fingerprint based on Python and the RDKit

RDKit wrapper to generate 3D structures with maxmium overlap.