hsiaoyi0504 / awesome-cheminformaticsLinks
A curated list of Cheminformatics libraries and software.
☆800Updated 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☆1,317Updated 2 months ago
- Practical Cheminformatics Tutorials☆1,110Updated last month
- Open Drug Discovery Toolkit☆456Updated 2 years ago
- TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data☆930Updated this week
- Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Schake,…☆606Updated 3 weeks ago
- Official Python client for accessing ChEMBL API☆426Updated 9 months ago
- A deep learning framework for molecular docking☆795Updated 2 weeks ago
- Molecular Processing Made Easy.☆517Updated last year
- Python wrapper for the PubChem PUG REST API.☆470Updated 2 months ago
- Tutorials to learn how to work with the RDKit☆301Updated 2 years ago
- OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research☆728Updated last year
- Open Babel is a chemical toolbox designed to speak the many languages of chemical data.☆1,244Updated 8 months ago
- a molecular descriptor calculator☆445Updated last year
- AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.☆608Updated 2 weeks ago
- A tool for retrosynthetic planning☆737Updated 4 months ago
- Cloud-based molecular simulations for everyone☆458Updated 3 weeks ago
- Robust representation of semantically constrained graphs, in particular for molecules in chemistry☆806Updated 6 months ago
- PDBFixer fixes problems in PDB files☆600Updated 3 weeks ago
- AutoDock Vina☆854Updated last month
- A Python Package for Protein Dynamics Analysis☆511Updated 3 weeks ago
- Interaction Fingerprints for protein-ligand complexes and more☆449Updated 3 weeks ago
- Collected scripts for Pymol☆500Updated 3 months ago
- AutoDock for GPUs and other accelerators☆533Updated last month
- Jupyter widget to interactively view molecular structures and trajectories☆899Updated last month
- A curated list of resources for machine learning for small-molecule drug discovery☆229Updated last year
- Benchmarks for generative chemistry☆488Updated last year
- List of Molecular and Material design using Generative AI and Deep Learning☆886Updated this week
- A Highly Opinionated List of Open Source Cheminformatics Resources☆193Updated 5 years ago
- fpocket is a very fast open source protein pocket detection algorithm based on Voronoi tessellation. The platform is suited for the scien…☆410Updated last year
- Chainer Chemistry: A Library for Deep Learning in Biology and Chemistry☆676Updated 2 years ago