Alternatives and similar repositories for pyrod

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

• mms-fcul / PypKa
  A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism
  ☆60Updated last year
• Gallicchio-Lab / openmm-atmmetaforce-plugin
  An OpenMM plugin that implements the Alchemical Transfer Potential
  ☆40Updated 2 years ago
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆53Updated 2 years ago
• volkamerlab / KinFragLib
  Kinase-focused fragment library
  ☆65Updated this week
• wolberlab / dynophores
  Dynamic pharmacophore modeling of molecular interactions
  ☆35Updated last year
• otayfuroglu / deepQM
  ☆28Updated 3 weeks ago
• oddt / rfscorevs_binary
  RF-Score-VS binary
  ☆31Updated 6 years ago
• czodrowskilab / Machine-learning-meets-pKa
  ☆73Updated last year
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆45Updated last year
• HITS-MCM / gromacs-ramd
  Random Acceleration Molecular Dynamics in GROMACS
  ☆37Updated 10 months ago
• ci-lab-cz / streamd
  Fully automated high-throughput MD pipeline
  ☆60Updated 3 weeks ago
• JoaoRodrigues / openmm_scripts
  Collection of Python scripts to setup and run simulations with OpenMM
  ☆17Updated 5 years ago
• czodrowskilab / VSFlow
  ☆89Updated 3 months ago
• pfizer-opensource / TorsionNet
  A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM
  ☆39Updated 2 years ago
• forlilab / Ringtail
  Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina
  ☆48Updated last week
• 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.
  ☆49Updated 2 months ago
• UCL-CCS / TIES_MD
  Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.
  ☆32Updated last year
• mahendra-awale / medchem_moves
  ☆45Updated 4 years ago
• qusers / qligfep
  ☆49Updated 3 months ago
• protocaller / ProtoCaller
  Full automation of relative protein-ligand binding free energy calculations in GROMACS
  ☆44Updated 4 years ago
• cbc-univie / transformato
  Set up relative free energy calculations using a common scaffold
  ☆23Updated last month
• rdkit / UGM_2020
  Materials from the (virtual) 2020 RDKit UGM
  ☆52Updated 4 years ago
• schrodinger / public_binding_free_energy_benchmark
  The public versio
  ☆54Updated last year
• limresgrp / FMAP_v1
  Codes to use funnel-metadynamics and funnel metadynamics automated protocol
  ☆29Updated 3 years ago
• durrantlab / gypsum_dl
  Open-source tool to generate 3D-ready small molecules for virtual screening
  ☆54Updated this week
• dseeliger / pmx
  Toolkit for free-energy calculation setup/analysis and biomolecular structure handling
  ☆62Updated 4 years ago
• healx / lig3dlens
  ☆53Updated 3 months ago
• chemalot / chemalot
  chemalot: a command-line cheminformatics open-source package
  ☆37Updated 2 years ago
• lmmpf / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆77Updated last year
• gph82 / mdciao
  mdciao: Accessible Analysis and Visualization of Molecular Dynamics Simulation Data
  ☆33Updated 3 weeks ago