The files used for the introductory python for chemistry worshop
☆10Sep 23, 2023Updated 2 years ago
Alternatives and similar repositories for chemistry_python_intro
Users that are interested in chemistry_python_intro are comparing it to the libraries listed below
Sorting:
- The files used for Series: Quantum chemistry calculations with python☆23Jul 19, 2023Updated 2 years ago
- An open-source, online textbook introducing Python programming to chemistry students☆27Dec 7, 2020Updated 5 years ago
- ☆18Jul 29, 2025Updated 7 months ago
- References, presentations and other resources☆15Oct 31, 2023Updated 2 years ago
- Protocols and tools to run (automated) atomistic simulations of enzyme-ligand systems☆15Jun 15, 2019Updated 6 years ago
- Python API for Pharmer☆12Jun 14, 2019Updated 6 years ago
- ☆17Apr 10, 2024Updated last year
- Ideas for chemical similarity searches in MongoDB.☆28Feb 8, 2015Updated 11 years ago
- Some tutorials on how to use AMBER simulation package. Especially for Amber22+AmberTools23.☆22Sep 8, 2025Updated 6 months ago
- A Python wrapper for te spectroscopy program PGopher☆13Oct 19, 2023Updated 2 years ago
- Some practical theoretic background needed for running MD simulations☆22Aug 1, 2025Updated 7 months ago
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆44Updated this week
- Resources for teaching quantum chemistry courses in Bonn☆41Jul 23, 2025Updated 7 months ago
- Various integrations to the Schrodinger ecosystem. With major interest on analysis tools for Molecular Dynamics simulations run with Desm…☆23Mar 3, 2026Updated 2 weeks ago
- Climate Data Operators + Packaging branches☆14Apr 4, 2015Updated 10 years ago
- BINANA (BINding ANAlyzer) analyzes the geometries of predicted ligand poses to identify molecular interactions that contribute to binding…☆24Jun 30, 2025Updated 8 months ago
- Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"☆26Nov 12, 2022Updated 3 years ago
- Docking Tutorial Using Autodock Vina version 1.2.3 (2021) and AutoDock-GPU Version 1.5.3☆30Aug 27, 2024Updated last year
- A simple program to solve the Eyring Equation and first/second order kinetics.☆22Jun 23, 2025Updated 8 months ago
- Volume integral equation solver for electromagnetic scattering simulations☆16Apr 16, 2019Updated 6 years ago
- Semi-empirical tight-binding computation of the electronic structure of semiconductors☆13Dec 31, 2025Updated 2 months ago
- GPU-accelerated coupled cluster with density fitting☆18Jun 26, 2018Updated 7 years ago
- A thermal rate constant calculator and kinetics Monte Carlo Simulator☆17Apr 12, 2024Updated last year
- Containerized versions of ESCOMP software (eg, CESM)☆15Aug 19, 2022Updated 3 years ago
- Main repository for the CP-PAW code☆12Updated this week
- Statistical Mechanics for Chemistry and Biology☆13Mar 11, 2026Updated last week
- Documentation and development website for Avogadro2☆15Updated this week
- ☆13Mar 26, 2024Updated last year
- An open-source C++ software for efficient nanoscale quantum transport simulations☆10Sep 21, 2019Updated 6 years ago
- Excimontec is an open-source KMC simulation software package for modeling the optoelectronic processes in organic semiconductor materials…☆37Sep 26, 2022Updated 3 years ago
- A top-level, user-focused, conglomerate repo for the NWChemEx project.☆18Dec 11, 2025Updated 3 months ago
- A tutorial for Streamlined Alchemical Free Energy Perturbations with NAMD☆15Mar 11, 2026Updated last week
- blend molecules!☆41Oct 13, 2025Updated 5 months ago
- User interface to perform quantum transport calculations with non equilibrium Green's functions☆13Aug 14, 2018Updated 7 years ago
- Official repo of the Biomeccanica Multiscala course (prof. Marco A. Deriu) - Master Degree in Biomedical engineering, Politecnico di Tori…☆12Jan 2, 2025Updated last year
- Scientific Computing for Chemists with Python is a free book for teaching basic coding skills to chemists using Python, Jupyter notebooks…☆316Feb 15, 2026Updated last month
- remove bg☆13Feb 7, 2025Updated last year
- ☆10Jul 17, 2023Updated 2 years ago
- Solving Poisson equation using a spectral method, also introducing VTK which will probably be used for other projects☆16Dec 31, 2025Updated 2 months ago