hsiaoyi0504 / awesome-cheminformaticsLinks
A curated list of Cheminformatics libraries and software.
☆764Updated last year
Alternatives and similar repositories for awesome-cheminformatics
Users that are interested in awesome-cheminformatics are comparing it to the libraries listed below
Sorting:
- A curated list of Python packages related to chemistry☆1,257Updated 10 months ago
- TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data☆895Updated last month
- Open Drug Discovery Toolkit☆443Updated 2 years ago
- Practical Cheminformatics Tutorials☆1,057Updated 2 weeks ago
- Python wrapper for the PubChem PUG REST API.☆452Updated this week
- Tutorials to learn how to work with the RDKit☆293Updated 2 years ago
- Molecular Processing Made Easy.☆508Updated last year
- a molecular descriptor calculator☆419Updated last year
- Official Python client for accessing ChEMBL API☆409Updated 6 months ago
- A tool for retrosynthetic planning☆702Updated last month
- A deep learning framework for molecular docking☆746Updated last month
- OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research☆716Updated last year
- Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Adasme …☆564Updated last month
- Robust representation of semantically constrained graphs, in particular for molecules in chemistry☆783Updated 2 months ago
- Cloud-based molecular simulations for everyone☆440Updated 3 weeks ago
- PDBFixer fixes problems in PDB files☆564Updated 5 months ago
- AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.☆540Updated 2 weeks ago
- AutoDock for GPUs and other accelerators☆505Updated 6 months ago
- Interaction Fingerprints for protein-ligand complexes and more☆434Updated 2 weeks ago
- A curated list of resources for machine learning for small-molecule drug discovery☆226Updated last year
- Open Babel is a chemical toolbox designed to speak the many languages of chemical data.☆1,204Updated 5 months ago
- A Highly Opinionated List of Open Source Cheminformatics Resources☆190Updated 4 years ago
- Collected scripts for Pymol☆488Updated 3 weeks ago
- A Python Package for Protein Dynamics Analysis☆491Updated last week
- fpocket is a very fast open source protein pocket detection algorithm based on Voronoi tessellation. The platform is suited for the scien…☆367Updated 11 months ago
- AutoDock Vina☆777Updated 3 weeks ago
- ☆359Updated 2 months ago
- List of Molecular and Material design using Generative AI and Deep Learning☆841Updated this week
- HTMD: Programming Environment for Molecular Discovery☆268Updated last month
- Open-source foundation of the user-sponsored PyMOL molecular visualization system.☆1,426Updated this week