3D molecular structure generation for MD simulation
☆10May 7, 2026Updated 2 months 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 13 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 9 months ago
- Synthesis of molecules from fragments into larger molecules using graph-based representations and techniques.☆13Nov 25, 2015Updated 10 years ago
- A molecule viewer with cavity computation☆17Jul 7, 2026Updated last week
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- Set up relative free energy calculations using a common scaffold☆24Apr 21, 2026Updated 2 months ago
- all in one GUI software for data analysis and visualization☆14May 8, 2025Updated last year
- A tool for calculating distortion parameters in coordination complexes.☆19Apr 16, 2026Updated 3 months ago
- Structure Generator based on R-Group (SGRG)☆11Sep 28, 2019Updated 6 years ago
- Chemical Structure Handling for Pandas DataFrames☆34Feb 6, 2023Updated 3 years ago
- TiTiler demo APP with Sentinel and Landsat AWS Public Datasets☆15Jan 29, 2024Updated 2 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…☆34Jun 3, 2025Updated last year
- Scripts for using pymol together with quantum chemistry programs☆18May 26, 2026Updated last month
- Teaching Material☆15Oct 2, 2024Updated last year
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- Containerised components for cheminformatics and computational chemistry☆36May 23, 2023Updated 3 years ago
- The App Store for VMD extensions.☆14Jan 14, 2023Updated 3 years ago
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆39Jul 7, 2026Updated last week
- Absolute solvation free energy calculations with OpenFF and OpenMM☆34Dec 1, 2024Updated last year
- A modular single-molecule analysis interface☆43Apr 13, 2026Updated 3 months ago
- 自作の因果推論100本ノック用リポジトリです.☆13Jun 4, 2023Updated 3 years ago
- GUI for controlling NI DAQ devices and monitoring output/input voltages, current, and other variables☆14Sep 26, 2022Updated 3 years ago
- Single Page Web Application for displaying and studying molecular models☆32Jun 23, 2024Updated 2 years ago
- https://www.colour-science.org☆16Jul 13, 2026Updated last week
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- A library for converting molecular topologies☆13May 20, 2015Updated 11 years ago
- Implementation of various machine learning representations for molecules☆25Jan 7, 2022Updated 4 years ago
- Contact map analysis for biomolecules; based on MDTraj☆49May 9, 2026Updated 2 months ago
- An Interactive Map of Biochemical Similarity in Molecular Datasets. The document: http://chemtreemap.readthedocs.org/en/latest/ . The pro…☆30Apr 10, 2017Updated 9 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 10 months ago
- An open source application for the quick analysis of titration data.☆12May 1, 2021Updated 5 years ago
- ☆10Sep 25, 2019Updated 6 years ago
- Resources, Code, and Other things I use to teach Cheminformatics.☆181Dec 7, 2024Updated last year
- 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.
- This code deals with MD trajectory from VASP. It calculates lattice parameters, RMSD, and coordination number and also generates .xyz out…☆11Oct 11, 2021Updated 4 years ago
- The pytram package is deprecated and no longer supported. We recommend to switch to PyEMMA☆10May 25, 2016Updated 10 years ago
- Gradual conversion to python☆25Sep 24, 2019Updated 6 years ago
- wxMacMolPlt is a graphical user interface principally for the GAMESS program☆31Jan 3, 2024Updated 2 years ago
- Python3 script to create Voronoi tessellations (mosaic pattern) on images☆10May 25, 2019Updated 7 years ago
- ☆13May 21, 2022Updated 4 years ago
- Server code for MongoChem chemical data☆17Feb 9, 2026Updated 5 months ago