Alternatives and similar repositories for OxCompBio

Users that are interested in OxCompBio are comparing it to the libraries listed below

• mobiochem / MoBioTools
  A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…
  ☆29Updated last year
• ppqm / ppqm
  Enable cheminformatics and quantum chemistry
  ☆75Updated last year
• MobleyLab / Training
  Lab policies, training, style guides, etc.
  ☆34Updated last year
• matteoferla / molecular_rectifier
  Given an RDKit molecule that does not sanitise, correct it until it does
  ☆41Updated last year
• pstansfeld / MemProtMD
  ☆45Updated 3 months ago
• openmm / openmm_workshops
  ☆38Updated 11 months ago
• dkoes / md-scripts
  A collections of scripts for working molecular dynamics simulations
  ☆44Updated last month
• KMNitesh05 / GROMACS_tutorial
  ☆40Updated 2 years ago
• graeter-group / grappa
  A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM
  ☆52Updated 3 months ago
• MobleyLab / chemper
  Repository for Chemical Perception Sampling Tools
  ☆21Updated last year
• bowman-lab / enspara
  Modeling molecular ensembles with scalable data structures and parallel computing
  ☆36Updated last month
• maxscheurer / pycontact
  Analysis of non-covalent interactions in MD trajectories
  ☆61Updated 7 months ago
• ChenGiuseppe / PyMM
  A Python program for QM/MM Simulations based on the Perturbed Matrix Method
  ☆26Updated last year
• MDAnalysis / MDAKits
  The MDAnalysis Toolkits Registry
  ☆18Updated last week
• insilichem / ommprotocol
  A command line application to launch molecular dynamics simulations with OpenMM
  ☆40Updated 3 years ago
• samplchallenges / SAMPL8
  Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges
  ☆24Updated 2 months ago
• aditya1707 / ML_StarterKit_CHE596
  End-to-end ML workflow based on the talk I gave in CHE596.
  ☆11Updated last year
• KULL-Centre / CALVADOS
  ☆69Updated 2 months ago
• bioexcel / biobb
  Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over pop…
  ☆60Updated 2 weeks ago
• PatWalters / chem_tutorial
  ☆91Updated 3 years ago
• rangsimanketkaew / compchem
  Computational Chemistry
  ☆22Updated last month
• openmm / openmm-cookbook
  The OpenMM Cookbook and Tutorials
  ☆46Updated last week
• greglandrum / aisem23
  Repository for the SCS Spring School on Digital Chemistry
  ☆20Updated 2 years ago
• OpenFreeEnergy / ExampleNotebooks
  Notebooks demonstrating how to do simple tasks related to free energy calculations.
  ☆49Updated this week
• mms-fcul / PypKa
  A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism
  ☆60Updated last year
• czodrowskilab / 5minfame
  ☆37Updated 2 years ago
• samplchallenges / SAMPL9
  ☆30Updated last year
• alchemistry / alchemical-best-practices
  Best practice document for alchemical free energy calculations going to livecoms journal
  ☆75Updated last week
• MDAnalysis / WorkshopMDMLEdinburgh2022
  ☆65Updated last month
• rinikerlab / Ensembler
  Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…
  ☆53Updated last year