bigginlab / OxCompBioLinks
Materials for the oxford computational biochemistry course including python
☆48Updated 2 years ago
Alternatives and similar repositories for OxCompBio
Users that are interested in OxCompBio are comparing it to the libraries listed below
Sorting:
- ☆40Updated 2 years ago
- Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over pop…☆61Updated 3 weeks ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆29Updated last year
- Lab policies, training, style guides, etc.☆34Updated last year
- The MDAnalysis Toolkits Registry☆19Updated this week
- A collections of scripts for working molecular dynamics simulations☆44Updated 2 months ago
- Analysis of non-covalent interactions in MD trajectories☆63Updated 9 months ago
- pKa estimates for proteins using an ensemble approach☆29Updated 3 months ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- User Guide for MDAnalysis☆27Updated this week
- End-to-end ML workflow based on the talk I gave in CHE596.☆11Updated last year
- Modeling molecular ensembles with scalable data structures and parallel computing☆36Updated this week
- Enable cheminformatics and quantum chemistry☆76Updated last year
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆52Updated this week
- A comprehensive toolkit for predicting free energies☆56Updated 9 months ago
- Best practice document for alchemical free energy calculations going to livecoms journal☆77Updated this week
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 3 years ago
- Workshop - Analysis of Molecular Dynamics Simulation Using Python☆19Updated 5 years ago
- ☆39Updated last year
- The OpenMM Cookbook and Tutorials☆48Updated 2 weeks ago
- scripts for analyzing molecular dynamics trajectories using VMD☆39Updated 10 years ago
- ☆37Updated 2 years ago
- Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges☆25Updated 4 months ago
- ☆65Updated 2 months ago
- A Python program for QM/MM Simulations based on the Perturbed Matrix Method☆26Updated last year
- ☆72Updated this week
- ☆12Updated last year
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆60Updated last year
- A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM☆53Updated this week
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year