Alternatives and similar repositories for deepQM:

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

• 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
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆54Updated 2 years ago
• 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.
  ☆46Updated 4 months ago
• Gallicchio-Lab / openmm-atmmetaforce-plugin
  An OpenMM plugin that implements the Alchemical Transfer Potential
  ☆40Updated last year
• forlilab / waterkit
  Tool to predict water molecules placement and energy in ligand binding sites
  ☆28Updated this week
• HITS-MCM / gromacs-ramd
  Random Acceleration Molecular Dynamics in GROMACS
  ☆35Updated 8 months ago
• michellab / BioSimSpaceTutorials
  ☆25Updated last year
• pfizer-opensource / TorsionNet
  A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM
  ☆36Updated 2 years ago
• Gervasiolab / OpenBPMD
  ☆55Updated last year
• freeenergylab / FEP-SPell-ABFE
  FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery
  ☆47Updated 2 months ago
• ci-lab-cz / streamd
  Fully automated high-throughput MD pipeline
  ☆56Updated last month
• schrodinger / public_binding_free_energy_benchmark
  The public versio
  ☆47Updated last year
• RPirie96 / RGMolSA
  ☆34Updated last year
• Carlssonlab / conformalpredictor
  Machine learning accelerated docking screens
  ☆33Updated 2 months ago
• 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.
  ☆17Updated 7 months ago
• dkoes / md-scripts
  A collections of scripts for working molecular dynamics simulations
  ☆42Updated 9 months ago
• protocaller / ProtoCaller
  Full automation of relative protein-ligand binding free energy calculations in GROMACS
  ☆44Updated 3 years ago
• forlilab / cosolvkit
  CosolvKit is a versatile tool for cosolvent MD preparation and analysis
  ☆23Updated last month
• cbc-univie / transformato
  Set up relative free energy calculations using a common scaffold
  ☆22Updated 6 months ago
• ale94mleon / moldrug
  moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ​
  ☆31Updated last week
• 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…
  ☆31Updated last year
• limresgrp / FMAP_v1
  Codes to use funnel-metadynamics and funnel metadynamics automated protocol
  ☆27Updated 3 years ago
• MottaStefano / PathDetect-SOM
  A tool for the analysis of pathways sampled in molecular dynamics simulations based on Self-Organizing Maps (SOM)
  ☆10Updated 3 years ago
• OpenBioSim / biosimspace_tutorials
  A tutorials suite for BioSimSpace.
  ☆24Updated 3 weeks ago
• Albert-Lau-Lab / tactics_protein_analysis
  ☆17Updated last year
• delemottelab / InfleCS-free-energy-clustering-tutorial
  Python tutorial for estimating and clustering free energy landscapes with InfleCS.
  ☆28Updated 2 years ago
• seekrcentral / seekr2
  Simulation-Enabled Estimation of Kinetic Rates - Version 2
  ☆27Updated 2 weeks ago
• MauriceKarrenbrock / HPC_Drug
  A middleware python tool for computational drug discovery on HPC architectures
  ☆9Updated last year
• sbhakat / AF-cryptic-pocket
  Cryptic pocket prediction using AlphaFold 2
  ☆22Updated 2 years ago
• arwalkerlab / AutoParams
  ☆26Updated last year