bigginlab / OxCompBioLinks
Materials for the oxford computational biochemistry course including python
☆49Updated 3 years ago
Alternatives and similar repositories for OxCompBio
Users that are interested in OxCompBio are comparing it to the libraries listed below
Sorting:
- Modeling molecular ensembles with scalable data structures and parallel computing☆37Updated 2 months ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆30Updated last year
- The MDAnalysis Toolkits Registry☆19Updated last week
- Lab policies, training, style guides, etc.☆34Updated last month
- Analysis of non-covalent interactions in MD trajectories☆65Updated last year
- ☆40Updated 2 years ago
- ☆65Updated 5 months ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆42Updated last year
- Enable cheminformatics and quantum chemistry☆77Updated 2 years ago
- A collections of scripts for working molecular dynamics simulations☆45Updated 5 months ago
- ☆80Updated 2 months ago
- A Python program for QM/MM Simulations based on the Perturbed Matrix Method☆26Updated 2 years ago
- User Guide for MDAnalysis☆29Updated this week
- ☆47Updated last month
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆57Updated this week
- ☆40Updated last year
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- Repository for the SCS Spring School on Digital Chemistry☆21Updated 2 years ago
- pKa estimates for proteins using an ensemble approach☆29Updated 6 months ago
- A comprehensive toolkit for predicting free energies☆58Updated last year
- An application for configuring and running simulations with OpenMM☆76Updated 2 months ago
- End-to-end ML workflow based on the talk I gave in CHE596.☆11Updated last year
- Workshop - Analysis of Molecular Dynamics Simulation Using Python☆19Updated 5 years ago
- A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM☆57Updated last month
- ☆91Updated 3 years ago
- Hands-on workshop showing good software development practices to create a Python package.☆42Updated 5 months ago
- Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over pop…☆64Updated 2 weeks ago
- The OpenMM Cookbook and Tutorials☆53Updated last month
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆65Updated last year
- ☆31Updated 2 years ago