hsiaoyi0504 / awesome-cheminformatics
A curated list of Cheminformatics libraries and software.
☆680Updated 6 months ago
Related projects: ⓘ
- A curated list of Python packages related to chemistry☆1,106Updated last week
- Practical Cheminformatics Tutorials☆785Updated 3 weeks ago
- Python wrapper for the PubChem PUG REST API.☆383Updated 5 months ago
- TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data☆748Updated 2 months ago
- Open Drug Discovery Toolkit☆410Updated last year
- a molecular descriptor calculator☆354Updated 7 months ago
- Molecular Processing Made Easy.☆453Updated 3 months ago
- Official Python client for accessing ChEMBL API☆372Updated 6 months ago
- OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research☆669Updated 9 months ago
- Tutorials to learn how to work with the RDKit☆254Updated last year
- Cloud-based molecular simulations for everyone☆383Updated 5 months ago
- A curated list of resources for machine learning for small-molecule drug discovery☆194Updated 9 months ago
- A tool for retrosynthetic planning☆573Updated 3 months ago
- Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Adasme …☆452Updated last month
- Open Babel is a chemical toolbox designed to speak the many languages of chemical data.☆1,056Updated last month
- A Python wrapper for PaDEL-Descriptor software☆179Updated 10 months ago
- A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation …☆250Updated last month
- A deep learning framework for molecular docking☆591Updated last month
- Robust representation of semantically constrained graphs, in particular for molecules in chemistry☆655Updated last month
- AutoDock Vina☆589Updated 2 weeks ago
- Collected scripts for Pymol☆438Updated last week
- A Python Package for Protein Dynamics Analysis☆417Updated last week
- ☆337Updated 11 months ago
- An open library for the analysis of molecular dynamics trajectories☆584Updated this week
- AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.☆313Updated last week
- PDBFixer fixes problems in PDB files☆461Updated last month
- Curated list of known efforts in materials informatics, i.e. in modern materials science☆368Updated 2 months ago
- Jupyter widget to interactively view molecular structures and trajectories☆812Updated 2 weeks ago
- HTMD: Programming Environment for Molecular Discovery☆255Updated 2 weeks ago
- A Highly Opinionated List of Open Source Cheminformatics Resources☆184Updated 3 years ago