Implementations of different GNNs from scratch for chemists
☆163Feb 26, 2026Updated last week
Alternatives and similar repositories for GNNs-For-Chemists
Users that are interested in GNNs-For-Chemists are comparing it to the libraries listed below
Sorting:
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Feb 16, 2026Updated 2 weeks ago
- Mordred port in cpp☆54Feb 27, 2025Updated last year
- Practical Cheminformatics Tutorials☆1,194Feb 22, 2026Updated 2 weeks ago
- Some useful RDKit functions☆222Jan 12, 2026Updated last month
- A Python package for processing molecules with RDKit in scikit-learn☆215Updated this week
- A tutorial for 3D computer graphics for bio-molecules and organic molecules☆28Jan 26, 2025Updated last year
- Notebooks and environment set up for IQB 2024 workshop - Python for Molecular Docking☆76Dec 30, 2024Updated last year
- OMNI-P2x: A universal neural network potential for excited states☆12Feb 26, 2026Updated last week
- BitBIRCH clustering algorithm☆121Oct 21, 2025Updated 4 months ago
- Fast Molecular Property Prediction with mordredcommunity☆58Dec 12, 2025Updated 2 months ago
- This repository contains notebooks for the workshop Python for Cheminformatics-Driven Molecular Docking held on May 1, 2025 in collaborat…☆90Jun 3, 2025Updated 9 months ago
- Compilation of chemoinformatics and machine learning techniques☆62Jul 20, 2025Updated 7 months ago
- ☆78Dec 15, 2025Updated 2 months ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆21Sep 23, 2025Updated 5 months ago
- Creating machine learning algorithms from scratch☆19Apr 15, 2025Updated 10 months ago
- A tool to compare two CSV files of SMILES strings, find overlapping compounds by InChIKey prefix, and generate an HTML visualization of …☆16Apr 20, 2025Updated 10 months ago
- scikit-learn classes for molecular vectorization using RDKit☆202Nov 2, 2025Updated 4 months ago
- A meticulously curated resource list focused on computational methods for drug discovery.☆99Nov 15, 2025Updated 3 months ago
- Tools for molecular Docking☆27Jul 24, 2025Updated 7 months ago
- Machine Learning in Drug Discovery Resources 2024☆253Apr 27, 2025Updated 10 months ago
- ☆289Oct 31, 2025Updated 4 months ago
- AIMNet2: Fast, accurate and transferable neural network interatomic potential☆18Oct 17, 2024Updated last year
- AI-augmented R-group exploration in medicinal chemistry☆20Sep 25, 2024Updated last year
- Auto3D generates low-energy conformers from SMILES/SDF☆187Jan 22, 2026Updated last month
- Going through a setting up a basic cheminformatics pipeline for the target EGFR☆19Apr 1, 2025Updated 11 months ago
- ☆51Mar 24, 2025Updated 11 months ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆72Feb 13, 2026Updated 3 weeks ago
- This package will help you perform a multiple minumum Monte Carlo conformer search as described in Chang et al., 1989. It is built to be …☆32Jan 22, 2026Updated last month
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆87Oct 23, 2025Updated 4 months ago
- ☆58Feb 17, 2026Updated 2 weeks ago
- EPFL CH-457 "AI for chemistry"☆248Updated this week
- ☆64Mar 16, 2025Updated 11 months ago
- ML potentials via transfer learning☆25Feb 11, 2026Updated 3 weeks ago
- ☆19Jan 24, 2023Updated 3 years ago
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆164Mar 1, 2026Updated last week
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆203Feb 16, 2026Updated 2 weeks ago
- A python package for chemical space visualization.☆151Dec 17, 2024Updated last year
- MDANCE: O(N) clustering for molecular dynamics. Process 1.5M frames in 40min. 8 specialized algorithms.☆107Feb 17, 2026Updated 2 weeks ago
- ☆10Jun 20, 2024Updated last year