3D molecular structure generation for MD simulation
☆10Apr 29, 2020Updated 5 years ago
Alternatives and similar repositories for pygen-structures
Users that are interested in pygen-structures are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆17Feb 8, 2024Updated 2 years ago
- These files are meant to accompany "What are our models really telling us? A practical tutorial on avoiding common mistakes when buildin…☆13May 22, 2013Updated 12 years ago
- pywindow is a Python package for structural analysis of discrete molecules with voids and windows, individually, in molecular systems and…☆25Sep 29, 2025Updated 6 months ago
- Synthesis of molecules from fragments into larger molecules using graph-based representations and techniques.☆13Nov 25, 2015Updated 10 years ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆30Dec 1, 2024Updated last year
- NordVPN Special Discount Offer • AdSave on top-rated NordVPN 1 or 2-year plans with secure browsing, privacy protection, and support for for all major platforms.
- A molecule viewer with cavity computation☆17May 21, 2025Updated 10 months ago
- Set up relative free energy calculations using a common scaffold☆24Aug 19, 2025Updated 7 months ago
- all in one GUI software for data analysis and visualization☆14May 8, 2025Updated 11 months ago
- A tool for calculating distortion parameters in coordination complexes.☆18Jan 23, 2026Updated 2 months ago
- Structure Generator based on R-Group (SGRG)☆10Sep 28, 2019Updated 6 years ago
- TiTiler demo APP with Sentinel and Landsat AWS Public Datasets☆14Jan 29, 2024Updated 2 years ago
- Chemical Structure Handling for Pandas DataFrames☆34Feb 6, 2023Updated 3 years ago
- This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration fr…☆33Jun 3, 2025Updated 10 months ago
- Scripts for using pymol together with quantum chemistry programs☆17Nov 7, 2023Updated 2 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.
- Containerised components for cheminformatics and computational chemistry☆36May 23, 2023Updated 2 years ago
- The App Store for VMD extensions.☆14Jan 14, 2023Updated 3 years ago
- A modular single-molecule analysis interface☆43Mar 2, 2026Updated last month
- 自作の因果推論100本ノック用リポジトリです．☆13Jun 4, 2023Updated 2 years ago
- A library for converting molecular topologies☆13May 20, 2015Updated 10 years ago
- Single Page Web Application for displaying and studying molecular models☆31Jun 23, 2024Updated last year
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆39Mar 5, 2026Updated last month
- GUI for controlling NI DAQ devices and monitoring output/input voltages, current, and other variables☆14Sep 26, 2022Updated 3 years ago
- https://www.colour-science.org☆15Mar 30, 2026Updated last week
- Wordpress hosting with auto-scaling on Cloudways • AdFully Managed hosting built for WordPress-powered businesses that need reliable, auto-scalable hosting. Cloudways SafeUpdates now available.
- ☆14Sep 19, 2024Updated last year
- Implementation of various machine learning representations for molecules☆25Jan 7, 2022Updated 4 years ago
- An Interactive Map of Biochemical Similarity in Molecular Datasets. The document: http://chemtreemap.readthedocs.org/en/latest/ . The pro…☆30Apr 10, 2017Updated 8 years ago
- Teaching Material☆15Oct 2, 2024Updated last year
- An open source application for the quick analysis of titration data.☆11May 1, 2021Updated 4 years ago
- Obsolete codebase, please do not use.☆35Jan 3, 2023Updated 3 years ago
- A library to perform targeted free energy perturbation with normalizing flows.☆11Sep 1, 2025Updated 7 months ago
- Contact map analysis for biomolecules; based on MDTraj☆48Jan 25, 2026Updated 2 months ago
- ☆12May 14, 2021Updated 4 years ago
- 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.
- The pytram package is deprecated and no longer supported. We recommend to switch to PyEMMA☆10May 25, 2016Updated 9 years ago
- ☆10Sep 25, 2019Updated 6 years ago
- wxMacMolPlt is a graphical user interface principally for the GAMESS program☆31Jan 3, 2024Updated 2 years ago
- Server code for MongoChem chemical data☆17Feb 9, 2026Updated 2 months ago
- ☆21Mar 20, 2025Updated last year
- ☆13May 21, 2022Updated 3 years ago
- The core of the SEAMM environment and graphical interface.☆15Mar 19, 2026Updated 3 weeks ago