Automated calculation of cavity in molecular cages
☆27Dec 7, 2025Updated 8 months ago
Alternatives and similar repositories for CageCavityCalc
Users that are interested in CageCavityCalc are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Utilities for molecular volume calculation☆11Jun 4, 2018Updated 8 years ago
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆66Aug 11, 2026Updated last week
- MoloVol is a free, cross-plattform, scientific software for volume and surface computations of single molecules and crystallographic unit…☆32Aug 17, 2025Updated last year
- 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
- A lightweight script to make vector images of molecules☆19Oct 17, 2025Updated 10 months ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- pywindow is a Python package for structural analysis of discrete molecules with voids and windows, individually, in molecular systems and…☆25Sep 29, 2025Updated 10 months ago
- Useful Collective Variables for OpenMM☆18May 9, 2024Updated 2 years ago
- Fast and generalisable conversion of xyz Cartesian coordinates to a molecular graph across the *whole* periodic table.☆19Jul 19, 2026Updated 3 weeks ago
- Build coarse-grained mapping for molecules from a web-GUI☆19Sep 10, 2021Updated 4 years ago
- OpenSMOG is a Python library for performing molecular dynamics simulations using Structure-Based Models. OpenSMOG uses OpenMM.☆12Jul 10, 2026Updated last month
- PACMOF is a small and easy to use python library that uses machine Learning to quickly estimate partial atomic charges in metal-organic …☆12Nov 22, 2024Updated last year
- Make better chemistry documentation!☆15Nov 20, 2024Updated last year
- molecular mechanics optimisation☆18Aug 28, 2023Updated 2 years ago
- Robust Equilibration Detection☆29Aug 6, 2026Updated last week
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆29May 2, 2020Updated 6 years ago
- Implementation of MOFF force field. Please cite us at Latham, A; Zhang, B J. Chem. Theory Comput. 2021, 17, 3134. (https://pubs.acs.org/d…☆11Jun 16, 2022Updated 4 years ago
- Constant pH simulation with OpenMM☆20Updated this week
- ☆25Dec 15, 2025Updated 8 months ago
- Code complementing the report "Simulating Raman spectra: A CP2K-based implementation and its application to defective graphene nanoribbon…☆12Sep 12, 2020Updated 5 years ago
- Crystal structure analysis with Hirshfeld surfaces, intermolecular interaction energies and more☆29Mar 18, 2026Updated 5 months ago
- ☆65Dec 10, 2025Updated 8 months ago
- A simple X11 molecular viewer☆25Mar 22, 2026Updated 4 months ago
- To run metadynamics simulations using openMM (based on Peter Eastman's script)☆13Mar 18, 2019Updated 7 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Going through a setting up a basic cheminformatics pipeline for the target EGFR☆19Apr 1, 2025Updated last year
- ☆25Mar 8, 2023Updated 3 years ago
- Rethinking Metadynamics: From Bias Potentials to Probability Distributions☆15Sep 18, 2023Updated 2 years ago
- A fast and accurate model to estimate DFT quality partial atomic charges of periodic materials☆33Jul 28, 2025Updated last year
- Internal Coordinate Analysis of Vibrational Modes from QM Calculations.☆30Jul 12, 2026Updated last month
- BET Surface Identification - a program that fully implements the rouquerol criteria☆16Jul 6, 2023Updated 3 years ago
- Standalone charge assignment from Espaloma framework.☆49Oct 10, 2025Updated 10 months ago
- Python-based localized-orbital Density Functional Theory code for educational purposes.☆22Jul 12, 2026Updated last month
- ☆30Mar 20, 2026Updated 4 months 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.
- An automated framework for generating optimized partial charges for molecules☆39Aug 10, 2026Updated last week
- Calculation of permutation-invariant root-mean-square-deviation of atomic coordinates☆18Jun 17, 2026Updated 2 months ago
- 🥳emojis in chemistry⚗️🥳☆25Dec 16, 2022Updated 3 years ago
- A Python toolkit for the analyis of lipid membrane simulations☆36Jun 20, 2026Updated last month
- Simulates molecular adsorption and diffusion on nanoporous materials.☆19Apr 28, 2026Updated 3 months ago
- For the purpose of post progressing of MD carried by gromacs☆24Jul 2, 2025Updated last year
- Materials for the "Introduction to Computational Chemistry Techniques" course at the University of Edinburgh☆15Jan 20, 2026Updated 6 months ago