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
- ☆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
- Some tutorials on how to use AMBER simulation package. Especially for Amber22+AmberTools23.☆22Sep 8, 2025Updated 5 months ago
- BINANA (BINding ANAlyzer) analyzes the geometries of predicted ligand poses to identify molecular interactions that contribute to binding…☆23Jun 30, 2025Updated 8 months ago
- Various integrations to the Schrodinger ecosystem. With major interest on analysis tools for Molecular Dynamics simulations run with Desm…☆23Jan 29, 2026Updated last month
- A simple program to solve the Eyring Equation and first/second order kinetics.☆21Jun 23, 2025Updated 8 months ago
- Docking Tutorial Using Autodock Vina version 1.2.3 (2021) and AutoDock-GPU Version 1.5.3☆30Aug 27, 2024Updated last year
- An open-source, online textbook introducing Python programming to chemistry students☆27Dec 7, 2020Updated 5 years ago
- Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"☆26Nov 12, 2022Updated 3 years ago
- Ramirez Lab WIKI, where you could find Tutorials, Script Library, Gallery, FAQ, and a little bit more☆13Sep 11, 2024Updated last year
- Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen☆74Aug 11, 2023Updated 2 years ago
- blend molecules!☆39Oct 13, 2025Updated 4 months ago
- Google Colab notebooks for running molecular dynamics simulations with GROMACS☆45Oct 6, 2023Updated 2 years ago
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆44Feb 23, 2026Updated last week
- Learning materials for the 3000788 Introduction to Computational Molecular Biology course☆23Nov 19, 2025Updated 3 months ago
- A Python wrapper for te spectroscopy program PGopher☆12Oct 19, 2023Updated 2 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
- This jupyter notebook let's you convert sdf to pdb or SMILES to pdbqt file formats for a batch of compounds to perform cheminformatics an…☆12Nov 22, 2023Updated 2 years ago
- MD pharmacophores and virtual screening☆34Dec 15, 2023Updated 2 years ago
- Adaptive string method implementation in AmberTools23 and Amber22☆14Jan 7, 2025Updated last year
- Material for the 3rd i-CoMSE Workshop: Methods for Advanced Sampling☆42May 1, 2023Updated 2 years ago
- A collection of tools that generate and analyse side-chain rotamer libraries☆10Feb 20, 2026Updated last week
- Sort & Slice: A Simple and Superior Alternative to Hash-Based Folding for Extended-Connectivity Fingerprints (ECFPs)☆10Feb 13, 2025Updated last year
- Automated Transition States Builder☆11Jun 1, 2023Updated 2 years ago
- Quick Reaction Coordinate: normal mode displacement of transition structures☆39Updated this week
- A potential solution to the early-stage small molecule hit identification☆14Jan 27, 2026Updated last month
- Semi-empirical tight-binding computation of the electronic structure of semiconductors☆13Dec 31, 2025Updated 2 months ago
- A python implementation of pdb2oniom for QM/MM (ONIOM) calculations☆10Oct 2, 2025Updated 5 months ago
- User interface to perform quantum transport calculations with non equilibrium Green's functions☆13Aug 14, 2018Updated 7 years ago
- Script to check required packages for Schrödinger suite on Linux machine☆13Jan 7, 2026Updated last month
- ☆13Mar 26, 2024Updated last year
- Statistical Mechanics for Chemistry and Biology☆13Updated this week
- sailVina用于Linux的反向对接脚本☆10Feb 14, 2021Updated 5 years ago
- Resources for teaching quantum chemistry courses in Bonn☆41Jul 23, 2025Updated 7 months ago
- A collections of scripts for working molecular dynamics simulations☆45Feb 6, 2026Updated 3 weeks ago