Alternatives and similar repositories for molecular-design-toolkit

Users that are interested in molecular-design-toolkit are comparing it to the libraries listed below

• Autodesk / notebook-molecular-visualization
  2D and 3D molecular visualization in Jupyter notebooks using 3DMol.js and D3.js
  ☆82Updated 7 years ago
• Amber-MD / pytraj
  Python interface of cpptraj
  ☆182Updated 7 months ago
• Acellera / htmd
  HTMD: Programming Environment for Molecular Discovery
  ☆268Updated 2 months ago
• choderalab / perses
  Experiments with expanded ensembles to explore chemical space
  ☆192Updated 7 months ago
• choderalab / yank
  An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.
  ☆187Updated 2 years ago
• OpenSourceMolecularModeling / OpenSourceMolecularModeling.github.io
  Catalog of Open Source Molecular Modeling Projects
  ☆106Updated 7 months ago
• cinfony / cinfony
  Simplified and standard interface to a number of cheminformatics toolkits
  ☆88Updated last year
• michellab / Sire
  Sire Molecular Simulations Framework
  ☆96Updated 2 years ago
• GrossfieldLab / loos
  LOOS: a lightweight object-oriented structure analysis library
  ☆125Updated 5 months ago
• leeping / forcebalance
  Systematic force field optimization.
  ☆152Updated 9 months ago
• openforcefield / openff-toolkit
  The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…
  ☆358Updated last week
• nglviewer / mdsrv
  MD trajectory server
  ☆34Updated 2 years ago
• Acellera / moleculekit
  MoleculeKit: Your favorite molecule manipulation kit
  ☆227Updated last week
• avirshup / py3dmol
  ☆127Updated 9 years ago
• Amber-MD / cpptraj
  Biomolecular simulation trajectory/data analysis.
  ☆154Updated this week
• Eigenstate / vmd-python
  Installable VMD as a python module
  ☆146Updated 3 months ago
• TinkerTools / tinker
  Tinker: Software Tools for Molecular Design
  ☆147Updated this week
• MobleyLab / basic_simulation_training
  A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations …
  ☆115Updated 6 years ago
• Becksteinlab / GromacsWrapper
  GromacsWrapper wraps system calls to GROMACS tools into thin Python classes (GROMACS 4.6.5 - 2024 supported).
  ☆179Updated last week
• choderalab / pymbar
  Python implementation of the multistate Bennett acceptance ratio (MBAR)
  ☆269Updated last month
• lukasturcani / stk
  A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation …
  ☆268Updated 2 months ago
• choderalab / openmoltools
  An open set of tools for automating tasks relating to small molecules
  ☆68Updated 3 years ago
• Mishima-syk / psikit
  psi4+RDKit
  ☆102Updated 4 months ago
• westpa / westpa
  WESTPA: The Weighted Ensemble Simulation Toolkit with Parallelization and Analysis
  ☆203Updated last week
• Colvars / colvars
  Collective variables library for molecular simulation and analysis programs
  ☆231Updated last week
• jparkhill / TensorMol
  Tensorflow + Molecules = TensorMol
  ☆275Updated 4 years ago
• jchodera / statmech-for-biochemists
  A primer on statistical mechanics for biochemists
  ☆47Updated 3 years ago
• Electrostatics / apbs-pdb2pqr
  APBS - software for biomolecular electrostatics and solvation
  ☆129Updated 5 years ago
• mcocdawc / chemcoord
  A python module for manipulating cartesian and internal coordinates.
  ☆85Updated 2 months ago
• patrickfuller / imolecule
  An embeddable webGL molecule viewer and file format converter.
  ☆86Updated 3 years ago