lmmentel / awesome-python-chemistry
A curated list of Python packages related to chemistry
☆1,140Updated last month
Related projects ⓘ
Alternatives and complementary repositories for awesome-python-chemistry
- A curated list of Cheminformatics libraries and software.☆699Updated 8 months ago
- Practical Cheminformatics Tutorials☆827Updated this week
- Open Babel is a chemical toolbox designed to speak the many languages of chemical data.☆1,086Updated 3 months ago
- Python wrapper for the PubChem PUG REST API.☆397Updated 7 months ago
- TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data☆785Updated 4 months ago
- Molecular Processing Made Easy.☆470Updated 5 months ago
- Chainer Chemistry: A Library for Deep Learning in Biology and Chemistry☆636Updated last year
- An open library for the analysis of molecular dynamics trajectories☆598Updated this week
- Semiempirical Extended Tight-Binding Program Package☆590Updated last week
- Files used in TMP Chem videos on computational chemistry☆218Updated 4 years ago
- The official sources for the RDKit library☆2,677Updated this week
- Python module for quantum chemistry☆1,247Updated this week
- Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python☆982Updated last week
- Jupyter widget to interactively view molecular structures and trajectories☆822Updated 2 months ago
- Open Drug Discovery Toolkit☆419Updated last year
- a molecular descriptor calculator☆367Updated 9 months ago
- Tutorials to learn how to work with the RDKit☆265Updated last year
- OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research☆681Updated 11 months ago
- NWChem: Open Source High-Performance Computational Chemistry☆513Updated this week
- A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation …☆252Updated this week
- Parsers and algorithms for computational chemistry logfiles☆336Updated this week
- ⚗ A package useful for chemistry written in Python☆557Updated 2 months ago
- Python version of the amazing Reaction Mechanism Generator (RMG).☆397Updated this week
- Robust representation of semantically constrained graphs, in particular for molecules in chemistry☆682Updated 3 months ago
- DScribe is a python package for creating machine learning descriptors for atomistic systems.☆404Updated this week
- Python-centric Cookiecutter for Molecular Computational Chemistry Packages☆399Updated 2 months ago
- Tensorflow + Molecules = TensorMol☆272Updated 3 years ago
- Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modelin…☆461Updated this week
- Curated list of known efforts in materials informatics, i.e. in modern materials science☆388Updated 2 months ago
- A Python Package for Protein Dynamics Analysis☆434Updated this week