☆17Sep 7, 2023Updated 2 years ago
Alternatives and similar repositories for python-for-chemists
Users that are interested in python-for-chemists are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆38Feb 14, 2022Updated 4 years ago
- Materials from the (virtual) 2020 RDKit UGM☆52Oct 26, 2020Updated 5 years ago
- ☆90Jan 29, 2022Updated 4 years ago
- The course materials for "Machine Learning in Chemistry 101"☆88Oct 19, 2020Updated 5 years ago
- A tutorial for Streamlined Alchemical Free Energy Perturbations with NAMD☆16Apr 3, 2026Updated 2 months ago
- AI Agents on 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.
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Feb 24, 2022Updated 4 years ago
- A Highly Opinionated List of Open Source Cheminformatics Resources☆198Nov 19, 2020Updated 5 years ago
- Teaching Utility for Classical Atomistic Simulation.☆31Aug 8, 2024Updated last year
- Workshops on Computational Biology organized by our lab☆10Mar 25, 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
- Snippets for common computer-aided drug design tasks☆10Oct 17, 2017Updated 8 years ago
- Examples of applications of pymbar to various problems in simulation and experiment☆23Jan 16, 2015Updated 11 years ago
- ☆24Mar 12, 2026Updated 2 months ago
- A free energy command line tool using alchemlyb☆17Dec 11, 2022Updated 3 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Statistical Mechanics for Chemistry and Biology☆13May 4, 2026Updated last month
- Resources for Learning Cheminformatics with the RDKit☆19Apr 7, 2019Updated 7 years ago
- MDverse web scrapper 🔎🔧📄☆15Feb 21, 2026Updated 3 months ago
- ☆14Sep 18, 2023Updated 2 years ago
- ☆16Jul 28, 2022Updated 3 years ago
- This repository is the used for teaching the Physical Chemistry Practicum about Molecular Dynamics (MD) simulations for pharmacy and biol…☆12May 7, 2025Updated last year
- ☆12Sep 9, 2020Updated 5 years ago
- This repository contains a QSAR model that predicts the ability of a chemical compound to inhibit the gene associated with Alzheimer's, B…☆11Oct 1, 2021Updated 4 years ago
- molecule design for fluorescence☆12Nov 22, 2021Updated 4 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.
- ASGARD is a tool that allows via an automated MD workflow to perform MD protein or protein-ligand complex analysis and to generate the co…☆18Jul 11, 2024Updated last year
- This is a generic C++ library that can be used to rapidly align two small molecules in 3D space, with shape - and optionally color - Tani…☆17Sep 3, 2025Updated 9 months ago
- rdKit basics (provided jupyter notebooks are custom curated and will help the users to start working on rdKit)☆38Oct 13, 2025Updated 7 months ago
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆23Feb 2, 2024Updated 2 years ago
- Workshop - Analysis of Molecular Dynamics Simulation Using Python☆20Aug 14, 2020Updated 5 years ago
- ☆17Feb 8, 2024Updated 2 years ago
- Resources, Code, and Other things I use to teach Cheminformatics.☆180Dec 7, 2024Updated last year
- RDKit related blog posts, notebooks, and data.☆154Jan 24, 2026Updated 4 months ago
- ☆77Aug 3, 2023Updated 2 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Python implementation of various 2D and 3D compactness measures.☆10Aug 17, 2022Updated 3 years ago
- ☆37Nov 26, 2025Updated 6 months ago
- Interactive Python Notebooks for Physical Chemistry☆32Apr 7, 2023Updated 3 years ago
- Python Data and Scripting course for computational chemists☆88Jun 30, 2024Updated last year
- MM and QM/MM setup for a metalloprotein using GROMACS, Chemshell and ORCA (Using the CHARMM forcefield (both in GROMACS and with Chemshe…☆25Jun 8, 2024Updated 2 years ago
- Cryptic pocket prediction using AlphaFold 2☆25Nov 27, 2022Updated 3 years ago
- Some practical theoretic background needed for running MD simulations☆22Jun 2, 2026Updated last week