Alternatives and similar repositories for jupyterlab_3Dmol

Users that are interested in jupyterlab_3Dmol are comparing it to the libraries listed below

• MobleyLab / chemper
  Repository for Chemical Perception Sampling Tools
  ☆20Updated 9 months ago
• duartegroup / molfunc
  fast functionalisation of molecules
  ☆36Updated 3 years ago
• matteoferla / molecular_rectifier
  Given an RDKit molecule that does not sanitise, correct it until it does
  ☆41Updated last year
• mobiochem / MoBioTools
  A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…
  ☆29Updated last year
• insilichem / ommprotocol
  A command line application to launch molecular dynamics simulations with OpenMM
  ☆40Updated 3 years ago
• simonmb / fragmentation_algorithm_paper
  Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)
  ☆35Updated 3 years ago
• 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
• openkinome / kinoml
  Structure-informed machine learning for kinase modeling
  ☆54Updated this week
• openforcefield / smarty
  Chemical perception tree automated exploration tool.
  ☆19Updated 6 years ago
• OpenFreeEnergy / cinnabar
  Package for consistent reporting of relative free energy results
  ☆39Updated last month
• MDAnalysis / MDAnalysisData
  Access to data for workshops and extended tests of MDAnalysis.
  ☆17Updated 8 months ago
• apahl / mol_frame
  Chemical Structure Handling for Pandas DataFrames
  ☆33Updated 2 years ago
• openforcefield / openff-evaluator
  A physical property evaluation toolkit from the Open Forcefield Consortium.
  ☆56Updated last week
• lukasturcani / vabene
  Make valid molecular graphs!
  ☆22Updated last year
• MobleyLab / SeparatedTopologies
  Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).
  ☆26Updated 6 months ago
• insilichem / gaudi
  GaudiMM: A modular optimization platform for molecular design
  ☆32Updated last year
• andersx / auto-ts
  Template-directed automatic generation of transition state structures.
  ☆10Updated 8 years ago
• skearnes / pubchem-utils
  Utilities for interacting with PubChem
  ☆17Updated 10 years ago
• cdsgroup / resp
  A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4
  ☆32Updated 5 years ago
• khoivan88 / pka_lookup
  Python script to lookup pKa values
  ☆26Updated 7 months ago
• openforcefield / openff-qcsubmit
  Automated tools for submitting molecules to QCFractal
  ☆27Updated this week
• Psivant / femto
  A comprehensive toolkit for predicting free energies
  ☆53Updated 4 months ago
• Becksteinlab / propkatraj
  pKa estimates for proteins using an ensemble approach
  ☆28Updated 7 months ago
• JelfsMaterialsGroup / stko
  A collection of molecular optimisers and property calculators for use with stk.
  ☆24Updated 3 weeks ago
• denoptim-project / DENOPTIM
  DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.
  ☆37Updated 2 weeks ago
• Becksteinlab / hop
  Solvent network analysis. Hop is a python package based on MDAnalysis to analyze solvation dynamics.
  ☆14Updated 6 years ago
• choderalab / alchemy
  Alchemical tools for OpenMM
  ☆9Updated 3 years ago
• IUPAC / IUPAC_SMILES_plus
  IUPAC SMILES+ Specification
  ☆37Updated last year
• msmbuilder / msmexplorer
  Data visualizations for biomolecular dynamics
  ☆18Updated 6 years ago
• MobleyLab / GuthrieSolv
  Experimental small molecule hydration free energy dataset
  ☆30Updated 3 years ago