References, presentations and other resources
☆15Oct 31, 2023Updated 2 years ago
Alternatives and similar repositories for resources
Users that are interested in resources are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆20Jul 23, 2026Updated last month
- The MDAnalysis Toolkits Registry☆19Aug 30, 2026Updated last week
- Differentiable Markov Chain Monte Carlo☆15Mar 23, 2024Updated 2 years ago
- ☆26Dec 15, 2025Updated 8 months ago
- Quick Reaction Coordinate: normal mode displacement of transition structures☆44Jun 11, 2026Updated 2 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.
- A collections of scripts for working molecular dynamics simulations☆47Jun 1, 2026Updated 3 months ago
- ☆23Jan 25, 2023Updated 3 years ago
- automated reaction profile generation☆211Mar 10, 2026Updated 5 months ago
- The files used for the introductory python for chemistry worshop☆10Sep 23, 2023Updated 2 years ago
- Materials for the oxford computational biochemistry course including python☆54Dec 13, 2022Updated 3 years ago
- Notes on Electronic Structure Theory (CHEM532)☆26Feb 14, 2025Updated last year
- An open-source, online textbook introducing Python programming to chemistry students☆27Dec 7, 2020Updated 5 years ago
- A Python package to compute and analyze transport properties.☆17Jul 27, 2025Updated last year
- An automated and interoperable manager for computational chemistry workflows.☆21Updated this week
- 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.
- Shaded 😎 quantile plots☆12Apr 14, 2022Updated 4 years ago
- Paper for release☆11Sep 24, 2021Updated 4 years ago
- A Molecular cluster tools built on RDKit☆11Dec 22, 2016Updated 9 years ago
- Learning Machine Learning☆14Aug 24, 2023Updated 3 years ago
- A ready-to-use energy diagram drawing program☆13Nov 23, 2023Updated 2 years ago
- CHEM331 - Physical Chemistry I☆11Dec 4, 2017Updated 8 years ago
- Reinforcement learning environments for drug discovery☆19Aug 23, 2024Updated 2 years ago
- Protocols and tools to run (automated) atomistic simulations of enzyme-ligand systems☆15Jun 15, 2019Updated 7 years ago
- SIMD instructions for faster distance calculations.☆25Apr 7, 2026Updated 5 months ago
- 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.
- Python tool for combining steric maps and buried-volume figures with publication-ready molecular graphics rendering from xyzrender.☆32Jul 22, 2026Updated last month
- Lab policies, training, style guides, etc.☆35Jul 25, 2026Updated last month
- molecular mechanics optimisation☆18Aug 28, 2023Updated 3 years ago
- Common molecule fragments for visualization in Avogadro☆17Apr 1, 2026Updated 5 months ago
- A quick tutorial for modern materials science, should the reader be not familiar with it and just wishing to crack the data☆19Aug 24, 2025Updated last year
- SAPT energy calculator built using MDAnalysis and Psi4☆16May 26, 2025Updated last year
- ☆17Jul 28, 2022Updated 4 years ago
- Non-covalent index plots in molecular systems.☆21Sep 6, 2017Updated 9 years ago
- Automated Transition States Builder☆11Jun 1, 2023Updated 3 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.
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆69Updated this week
- AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials☆15Jun 30, 2020Updated 6 years ago
- CHAP is a tool for the functional annotation of ion channel structures:☆22Jan 17, 2024Updated 2 years ago
- Applying Maths in the Chemical and Biomolecular Sciences by Godfrey Beddard☆17Aug 1, 2026Updated last month
- ☆14Dec 20, 2025Updated 8 months ago
- ⚛️ A Python library and a command-line tool that creates input files for computational chemistry packages☆18Aug 28, 2019Updated 7 years ago
- A Python 3 class for communication with serial devices such as hotplate stirrers, vacuum pumps etc.☆15Jun 16, 2021Updated 5 years ago