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
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 5 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
- A molecule viewer with cavity computation☆17May 21, 2025Updated 9 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 10 months ago
- A tool for calculating distortion parameters in coordination complexes.☆18Jan 23, 2026Updated last month
- 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
- Scripts for using pymol together with quantum chemistry programs☆17Nov 7, 2023Updated 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…☆33Jun 3, 2025Updated 9 months ago
- 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
- 自作の因果推論100本ノック用リポジトリです.☆12Jun 4, 2023Updated 2 years ago
- A modular single-molecule analysis interface☆43Mar 2, 2026Updated 2 weeks 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 2 weeks ago
- https://www.colour-science.org☆15Mar 9, 2026Updated last week
- GUI for controlling NI DAQ devices and monitoring output/input voltages, current, and other variables☆14Sep 26, 2022Updated 3 years ago
- ☆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.☆10Sep 1, 2025Updated 6 months ago
- Contact map analysis for biomolecules; based on MDTraj☆48Jan 25, 2026Updated last month
- ☆12May 14, 2021Updated 4 years ago
- 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 last month
- ☆21Mar 20, 2025Updated last year
- ☆13May 21, 2022Updated 3 years ago
- The core of the SEAMM environment and graphical interface.☆15Feb 26, 2026Updated 3 weeks ago
- Repository for the tmQMg dataset files and analysis scripts.☆14Nov 6, 2025Updated 4 months ago