HFooladi / GNNs-For-ChemistsLinks
Implementations of different GNNs from scratch for chemists
☆159Updated 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:
- Creating machine learning algorithms from scratch☆18Updated 8 months ago
- MDANCE: O(N) clustering for molecular dynamics. Process 1.5M frames in 40min. 8 specialized algorithms.☆96Updated last month
- BitBIRCH clustering algorithm☆115Updated 2 months ago
- scikit-learn classes for molecular vectorization using RDKit☆197Updated last month
- Auto3D generates low-energy conformers from SMILES/SDF☆182Updated 7 months ago
- ☆98Updated last year
- Resources, Code, and Other things I use to teach Cheminformatics.☆176Updated last year
- ai_in_chemistry_workshop☆78Updated last year
- A Python package for processing molecules with RDKit in scikit-learn☆210Updated this week
- A python package for chemical space visualization.☆149Updated last year
- Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range☆51Updated last week
- Python package to run molecular dynamics simulation of a protein-ligand complex in a single line of code.☆177Updated 3 months ago
- ☆62Updated 9 months ago
- Free Energy Landscape analysis tool.☆26Updated 10 months ago
- ☆126Updated last year
- Some useful RDKit functions☆213Updated 2 weeks ago
- A script to run structural alerts using the RDKit and ChEMBL☆153Updated 2 years ago
- This repository contains notebooks for the workshop Python for Cheminformatics-Driven Molecular Docking held on May 1, 2025 in collaborat…☆89Updated 6 months ago
- The official repository of Uni-pKa☆89Updated 8 months ago
- The Chemical Data Processing Toolkit☆106Updated last week
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆82Updated 2 months ago
- RDKit related blog posts, notebooks, and data.☆151Updated this week
- Pipeline converting PDB files to docking-ready PDBQT format☆21Updated 8 months ago
- ☆91Updated last year
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆133Updated last month
- Scoring of shape and ESP similarity with RDKit☆232Updated 4 months ago
- Open-source tool to generate 3D-ready small molecules for virtual screening☆73Updated last month
- Thompson Sampling☆78Updated 7 months ago
- A Python package for calculating molecular features☆212Updated 2 weeks ago
- Benchmark set for relative free energy calculations.☆117Updated last year