Alternatives and similar repositories for spyrmsd

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

• essex-lab / grand
  A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.
  ☆72Updated 2 years ago
• alchemistry / alchemical-best-practices
  Best practice document for alchemical free energy calculations going to livecoms journal
  ☆79Updated last week
• isayevlab / pKa-ANI
  Accurate prediction of protein pKa with representation learning
  ☆45Updated 9 months ago
• MiaoLab20 / gamd-openmm
  Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…
  ☆88Updated 3 months ago
• openmm / openmm-plumed
  OpenMM plugin to interface with PLUMED
  ☆70Updated last week
• cole-group / FEgrow
  An Open-Source Molecular Builder and Free Energy Preparation Workflow
  ☆131Updated last week
• MCompChem / fep-benchmark
  Benchmark set for relative free energy calculations.
  ☆116Updated last year
• maccallumlab / martini_openmm
  ☆57Updated 2 years ago
• openforcefield / openff-bespokefit
  Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
  ☆70Updated last week
• mms-fcul / PypKa
  A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism
  ☆61Updated last year
• dptech-corp / Uni-pKa
  The official repository of Uni-pKa
  ☆83Updated 7 months ago
• paulrobustelli / Force-Fields
  Force Fields
  ☆66Updated 9 months ago
• delemottelab / string-method-swarms-trajectories
  A python implementation of the string method with swarms of trajectories using GROMACS
  ☆18Updated 3 years ago
• mqcomplab / MDANCE
  MDANCE is a flexible n-ary clustering package for all applications.
  ☆82Updated last week
• schrodinger / public_binding_free_energy_benchmark
  The public versio
  ☆67Updated 2 years ago
• MobleyLab / benchmarksets
  Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards
  ☆44Updated 4 years ago
• durrantlab / dimorphite_dl
  Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range
  ☆50Updated 3 months ago
• lmmpf / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆79Updated 2 years ago
• molinfo-vienna / CDPKit
  The Chemical Data Processing Toolkit
  ☆102Updated this week
• cbc-univie / transformato
  Set up relative free energy calculations using a common scaffold
  ☆24Updated 2 months ago
• tbereau / auto_martini
  Automatic MARTINI parametrization of small organic molecules
  ☆70Updated 5 months ago
• OpenFreeEnergy / cinnabar
  Package for consistent reporting of relative free energy results
  ☆40Updated this week
• MDAnalysis / WorkshopMDMLEdinburgh2022
  ☆65Updated 3 months ago
• cdsgroup / resp
  A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4
  ☆34Updated 4 months ago
• HITS-MCM / gromacs-ramd
  Random Acceleration Molecular Dynamics in GROMACS
  ☆40Updated last year
• josejimenezluna / delfta
  Δ-QML for medicinal chemistry
  ☆103Updated 6 months ago
• mqcomplab / bitbirch
  BitBIRCH clustering algorithm
  ☆114Updated 3 weeks ago
• openmm / openmm-setup
  An application for configuring and running simulations with OpenMM
  ☆75Updated 2 weeks ago
• Psivant / femto
  A comprehensive toolkit for predicting free energies
  ☆58Updated 10 months ago
• asapdiscovery / asapdiscovery
  Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium
  ☆44Updated last month