3dmol / jupyterlab_3Dmol

Related projects ⓘ

Alternatives and complementary repositories for jupyterlab_3Dmol

• openkinome / kinoml
  Structure-informed machine learning for kinase modeling
  ☆52Updated this week
• matteoferla / molecular_rectifier
  Given an RDKit molecule that does not sanitise, correct it until it does
  ☆36Updated 7 months ago
• bowman-lab / enspara
  Modeling molecular ensembles with scalable data structures and parallel computing
  ☆33Updated 2 months ago
• apahl / mol_frame
  Chemical Structure Handling for Pandas DataFrames
  ☆32Updated last year
• 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…
  ☆51Updated 6 months ago
• MobleyLab / chemper
  Repository for Chemical Perception Sampling Tools
  ☆19Updated 3 months ago
• duartegroup / molfunc
  fast functionalisation of molecules
  ☆36Updated 3 years ago
• lukasturcani / vabene
  Make valid molecular graphs!
  ☆22Updated 8 months ago
• alchemistry / alchemical-best-practices
  Best practice document for alchemical free energy calculations going to livecoms journal
  ☆63Updated last month
• mobiochem / MoBioTools
  A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…
  ☆27Updated 9 months ago
• openforcefield / openff-evaluator
  A physical property evaluation toolkit from the Open Forcefield Consortium.
  ☆55Updated this week
• cdsgroup / resp
  A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4
  ☆27Updated 4 years ago
• OpenFreeEnergy / cinnabar
  Package for consistent reporting of relative free energy results
  ☆37Updated 5 months ago
• mmtsb / toolset
  MMTSB Tool Set
  ☆30Updated 2 weeks ago
• choderalab / ensembler
  Automated omics-scale protein modeling and simulation setup.
  ☆52Updated 3 years ago
• khoivan88 / pka_lookup
  Python script to lookup pKa values
  ☆23Updated last month
• szymonzaczek / MDMS
  MDMS: Molecular Dynamics Made Simple; Python program facilitating performing Molecular Dynamics simulations of proteins
  ☆24Updated 5 years ago
• choderalab / openmoltools
  An open set of tools for automating tasks relating to small molecules
  ☆63Updated 3 years ago
• simonmb / fragmentation_algorithm_paper
  Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)
  ☆33Updated 2 years ago
• StructureGenerator / surge
  A Fast Chemical Graph Generator
  ☆74Updated last year
• torchmd / torchmd-cg
  Example to fit parameters and run CG simulations using TorchMD and Schnet
  ☆42Updated 2 years ago
• openmm / openmm-cookbook
  The OpenMM Cookbook and Tutorials
  ☆39Updated 10 months ago
• msmbuilder / msmexplorer
  Data visualizations for biomolecular dynamics
  ☆17Updated 6 years ago
• victor-gil-sepulveda / pyRMSD
  pyRMSD is a small Python package that aims to offer an integrative and efficient way of performing RMSD calculations of large sets of str…
  ☆26Updated 4 years ago
• jchodera / statmech-for-biochemists
  A primer on statistical mechanics for biochemists
  ☆46Updated 2 years ago
• Becksteinlab / hop
  Solvent network analysis. Hop is a python package based on MDAnalysis to analyze solvation dynamics.
  ☆14Updated 6 years ago
• MobleyLab / SolvationToolkit
  In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes
  ☆31Updated 4 years ago
• ppqm / ppqm
  Enable cheminformatics and quantum chemistry
  ☆72Updated 10 months ago
• samuelmurail / gromacs_py
  Gromacs_py is a python library allowing a simplified use of the gromacs MD simulation software. Gromacs_py can build topologie based on a…
  ☆42Updated 2 years ago
• Becksteinlab / propkatraj
  pKa estimates for proteins using an ensemble approach
  ☆27Updated last month