Alternatives and similar repositories for waterkit

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

• bigginlab / ABFE_workflow
  This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.
  ☆60Updated 3 weeks ago
• michellab / BioSimSpaceTutorials
  ☆25Updated last year
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆56Updated 3 years ago
• UCL-CCS / TIES_MD
  Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.
  ☆34Updated 2 years ago
• Honza-R / PL-REX
  Data set of protein-ligand complexes with reliable experimental structures and affinities
  ☆44Updated 3 months ago
• RPirie96 / RGMolSA
  ☆35Updated last year
• rinikerlab / reeds
  This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration fr…
  ☆32Updated 7 months ago
• OpenBioSim / biosimspace_tutorials
  A tutorials suite for BioSimSpace.
  ☆33Updated 2 months ago
• otayfuroglu / deepQM
  ☆28Updated 8 months ago
• Gallicchio-Lab / openmm-atmmetaforce-plugin
  An OpenMM plugin that implements the Alchemical Transfer Potential
  ☆39Updated 2 years ago
• molecularinformatics / roshambo2
  ☆39Updated 4 months ago
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆48Updated 2 years ago
• Gervasiolab / OpenBPMD
  ☆69Updated 2 years ago
• mahendra-awale / medchem_moves
  ☆47Updated 5 years ago
• hutchisonlab / QupKake
  Machine Learning model for molecular micro-pKa prediction
  ☆47Updated last year
• protocaller / ProtoCaller
  Full automation of relative protein-ligand binding free energy calculations in GROMACS
  ☆46Updated 4 years ago
• wolberlab / dynophores
  Dynamic pharmacophore modeling of molecular interactions
  ☆38Updated last year
• pfizer-opensource / TorsionNet
  A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM
  ☆39Updated 2 years ago
• seekrcentral / seekr2
  Simulation-Enabled Estimation of Kinetic Rates - Version 2
  ☆34Updated last month
• healx / lig3dlens
  ☆55Updated last month
• LIT-CCM-lab / SpaceDock
  ☆18Updated last year
• forlilab / cosolvkit
  CosolvKit is a versatile tool for cosolvent MD preparation and analysis
  ☆28Updated 2 months ago
• dkoes / md-scripts
  A collections of scripts for working molecular dynamics simulations
  ☆45Updated 5 months ago
• ci-lab-cz / crem-dock
  CReM-dock: generation of chemically reasonable molecules guided by molecular docking
  ☆28Updated 2 weeks ago
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆85Updated last year
• GHeinzelmann / GHOAT.py
  The Guest HOst Affinity Tool (GHOAT.py) is a fully automated tool for absolute binding free energy calculations on guest-host systems.
  ☆21Updated 7 months ago
• Shualdon / QupKake
  ☆35Updated last year
• JecaTosovic / WaterNetworkAnalysis
  Set of tools for input preparation for conserved water search from MD trajectories (gromacs, amber) and their analysis
  ☆18Updated 3 months ago
• emleddin / research-scripts
  Different run and analysis scripts as described in the research guides.
  ☆13Updated 3 years ago
• HITS-MCM / gromacs-ramd
  Random Acceleration Molecular Dynamics in GROMACS
  ☆42Updated last year