lmmentel / awesome-python-chemistryLinks
A curated list of Python packages related to chemistry
☆1,337Updated 4 months ago
Alternatives and similar repositories for awesome-python-chemistry
Users that are interested in awesome-python-chemistry are comparing it to the libraries listed below
Sorting:
- A curated list of Cheminformatics libraries and software.☆820Updated last year
- Open Babel is a chemical toolbox designed to speak the many languages of chemical data.☆1,267Updated 10 months ago
- Python wrapper for the PubChem PUG REST API.☆483Updated 4 months ago
- Practical Cheminformatics Tutorials☆1,171Updated last month
- Jupyter widget to interactively view molecular structures and trajectories☆908Updated 3 months ago
- ⚗ A package useful for chemistry written in Python☆626Updated 4 months ago
- TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data☆955Updated this week
- An open library for the analysis of molecular dynamics trajectories☆687Updated last week
- Semiempirical Extended Tight-Binding Program Package☆741Updated last month
- Open Drug Discovery Toolkit☆459Updated 3 years ago
- Scientific Computing for Chemists with Python is a free book for teaching basic coding skills to chemists using Python, Jupyter notebooks…☆307Updated 2 weeks ago
- Parsers and algorithms for computational chemistry logfiles☆385Updated this week
- Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python☆1,122Updated 2 weeks ago
- OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research☆734Updated 2 years ago
- MDAnalysis is a Python library to analyze molecular dynamics simulations.☆1,522Updated this week
- Python module for quantum chemistry☆1,508Updated this week
- Chainer Chemistry: A Library for Deep Learning in Biology and Chemistry☆680Updated 2 years ago
- A tool for retrosynthetic planning☆774Updated last month
- The Chemistry Development Kit☆563Updated 2 weeks ago
- The official sources for the RDKit library☆3,256Updated last week
- A deep learning framework for molecular docking☆834Updated last month
- Parameter/topology editor and molecular simulator☆444Updated 2 weeks ago
- Molecular Processing Made Easy.☆526Updated last year
- a molecular descriptor calculator☆455Updated last year
- Curated list of known efforts in materials informatics, i.e. in modern materials science☆489Updated 4 months ago
- A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation …☆280Updated 3 weeks ago
- Tutorials to learn how to work with the RDKit☆303Updated 2 years ago
- Python version of the amazing Reaction Mechanism Generator (RMG).☆495Updated last week
- Files used in TMP Chem videos on computational chemistry☆239Updated 5 years ago
- Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modelin…☆589Updated this week