lmmentel / awesome-python-chemistryLinks
A curated list of Python packages related to chemistry
☆1,290Updated 3 weeks 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.☆786Updated last year
- Open Babel is a chemical toolbox designed to speak the many languages of chemical data.☆1,231Updated 7 months ago
- Python wrapper for the PubChem PUG REST API.☆462Updated last month
- TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data☆919Updated last week
- Practical Cheminformatics Tutorials☆1,099Updated 3 weeks ago
- Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python☆1,094Updated last month
- Python module for quantum chemistry☆1,442Updated this week
- Jupyter widget to interactively view molecular structures and trajectories☆893Updated last week
- Open Drug Discovery Toolkit☆449Updated 2 years ago
- OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research☆725Updated last year
- Parsers and algorithms for computational chemistry logfiles☆377Updated this week
- ⚗ A package useful for chemistry written in Python☆610Updated 2 weeks ago
- A tool for retrosynthetic planning☆728Updated 3 months ago
- Semiempirical Extended Tight-Binding Program Package☆707Updated 2 months ago
- a molecular descriptor calculator☆436Updated last year
- Message Passing Neural Networks for Molecule Property Prediction☆2,126Updated 2 weeks ago
- The official sources for the RDKit library☆3,102Updated this week
- Curated list of known efforts in materials informatics, i.e. in modern materials science☆467Updated last month
- An open library for the analysis of molecular dynamics trajectories☆668Updated this week
- The Chemistry Development Kit☆553Updated this week
- Open-source foundation of the user-sponsored PyMOL molecular visualization system.☆1,471Updated 2 weeks ago
- Chainer Chemistry: A Library for Deep Learning in Biology and Chemistry☆676Updated 2 years ago
- Molecular Processing Made Easy.☆512Updated last year
- Files used in TMP Chem videos on computational chemistry☆234Updated 5 years ago
- Robust representation of semantically constrained graphs, in particular for molecules in chemistry☆802Updated 4 months ago
- A deep learning framework for molecular docking☆781Updated 2 months ago
- Tutorials to learn how to work with the RDKit☆299Updated 2 years ago
- Scientific Computing for Chemists with Python is a free book for teaching basic coding skills to chemists using Python, Jupyter notebooks…☆284Updated last month
- Parameter/topology editor and molecular simulator☆438Updated last month
- A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation …☆270Updated this week