Molecular size calculation based on ellipsoid fitting over N conformers
☆17Jan 17, 2022Updated 4 years ago
Alternatives and similar repositories for mol-ellipsize
Users that are interested in mol-ellipsize are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A collection of molecular optimisers and property calculators for use with stk.☆24Oct 14, 2026Updated 2 weeks ago
- Implementation of cheap Monte Carlo optimisation of bonds in molecules☆12Oct 21, 2026Updated last week
- Store your chemical data in a single file!☆13May 7, 2025Updated last year
- Make valid molecular graphs!☆23Mar 8, 2024Updated 2 years ago
- pywindow is a Python package for structural analysis of discrete molecules with voids and windows, individually, in molecular systems and…☆26Sep 29, 2025Updated last year
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Calculate Sterimol Parameters from Sructure Input/Output Files☆28Sep 26, 2026Updated last month
- A cross-platform application for visualization of molecular databases.☆33Mar 5, 2023Updated 3 years ago
- Interactive plots with chemical structures☆15Nov 14, 2019Updated 6 years ago
- ☆27Dec 15, 2025Updated 10 months ago
- Imperial Chemistry department's introduction to programming using Python☆11Jun 7, 2025Updated last year
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30May 12, 2022Updated 4 years ago
- Automated calculation of cavity in molecular cages☆29Dec 7, 2025Updated 10 months ago
- A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation …☆292Updated this week
- Standalone charge assignment from Espaloma framework.☆49Oct 9, 2026Updated 2 weeks ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- A fragment-based molecular assembly toolkit☆53Aug 17, 2026Updated 2 months ago
- open data sets for machine learning pertaining to porous materials☆28Nov 28, 2023Updated 2 years ago
- Collection of tools to help initialize and manipulate geometries in two and three dimensions.☆26Oct 22, 2026Updated last week
- A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces☆99Mar 2, 2023Updated 3 years ago
- A mechanical Calling-Julia-from-Python library for Python 3.7+ and Julia 1.6+☆13Jul 30, 2026Updated 2 months ago
- Command line tool to generate Kripo fingerprints from Protein Data Bank files.☆19Dec 26, 2022Updated 3 years ago
- Graphical User Interface to control a potentiostat☆15Mar 27, 2023Updated 3 years ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆33Sep 26, 2026Updated last month
- Example input for the Wales Group code☆11Oct 20, 2024Updated 2 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- CREST - A program for the automated exploration of low-energy molecular chemical space.☆359Jun 16, 2026Updated 4 months ago
- ☆13Jul 13, 2019Updated 7 years ago
- ☆11Sep 2, 2024Updated 2 years ago
- An efficient workflow for reproducible science (talk at SciPy 2013)☆13Jun 26, 2013Updated 13 years ago
- In process work on active learning tutorials☆10Feb 19, 2024Updated 2 years ago
- Overview of published generative models that produce molecules☆15Jan 16, 2020Updated 6 years ago
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆15Nov 18, 2024Updated last year
- Ghost repo for discussion aboput the LabPy projects.☆11Feb 8, 2015Updated 11 years ago
- This is the Python code and original data of "Machine-Learning Guided Discovery and Optimization of Additives in Preparing Cu Catalyst fo…☆14Mar 16, 2023Updated 3 years ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- Chemical formatter for Microsoft Office☆11May 17, 2020Updated 6 years ago
- Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction☆14Sep 13, 2022Updated 4 years ago
- Make better chemistry documentation!☆15Nov 20, 2024Updated last year
- The Data Exploration lesson in the Reproducible Science using Jupyter Notebooks curriculum☆14Aug 27, 2023Updated 3 years ago
- An open-source, online textbook introducing Python programming to chemistry students☆27Dec 7, 2020Updated 5 years ago
- Calculation of permutation-invariant root-mean-square-deviation of atomic coordinates☆21Updated this week
- Manipulation of tilings and polyhedra using Python and Antiprism☆15Nov 13, 2019Updated 6 years ago