Alternatives and similar repositories for fepsuite:

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

• MiaoLab20 / pyreweighting
  ☆27Updated last year
• ParImmune / SINAPs
  ☆18Updated 3 years ago
• sbhakat / AF-cryptic-pocket
  Cryptic pocket prediction using AlphaFold 2
  ☆22Updated 2 years ago
• ParkerdeWaal / AMBER-Maestro-lipid-tutorial
  Tutorial to build AMBER compatable protein+lipid systems
  ☆14Updated 7 years ago
• julie-forman-kay-lab / IDPConformerGenerator
  Build conformational representations of Intrinsically Disordered Proteins and Regions by a guided sampling of the protein torsion space
  ☆21Updated this week
• kamerlinlab / KIF
  KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.
  ☆26Updated 8 months ago
• michellab / BioSimSpaceTutorials
  ☆25Updated last year
• giovanni-bolcato / deepFMPOv3D
  Implementation of Shape and Electrostatic similarity metric in deepFMPO.
  ☆43Updated 3 years ago
• Albert-Lau-Lab / tactics_protein_analysis
  ☆17Updated last year
• osita-sunday-nnyigide / Pras_Server
  Pras Server is a library to repair PDB or mmCIF structures, add missing heavy atoms and hydrogen atoms and assign secondary structure by …
  ☆27Updated 7 months ago
• PatWalters / fragment_expansion
  Software tools for fragment-based drug discovery (FBDD)
  ☆27Updated 4 years ago
• shirtsgroup / cg_openmm
  Tools to build coarse grained models and perform simulations with OpenMM
  ☆20Updated 2 years ago
• rdkit / shape-it
  Updated version of Silicos-it's shape-based alignment tool
  ☆40Updated 10 months ago
• matteoferla / rdkit_to_params
  Create or modify Rosetta params files (topology files) from scratch, RDKit mols or another params file
  ☆29Updated 10 months ago
• Jnelen / DiffDockHPC
  DiffDock implementation that adds support for HPC execution using Slurm and Singularity
  ☆25Updated 4 months ago
• LBC-LNBio / pyKVFinder
  pyKVFinder: Python-C parallel KVFinder
  ☆23Updated this week
• mirabdi / PDAnalysis
  ☆28Updated last year
• pablo-arantes / Cloud-Bind
  Cloud-based Drug Binding Structure Prediction
  ☆34Updated 3 weeks ago
• mmtsb / toolset
  MMTSB Tool Set
  ☆31Updated 3 months ago
• JoaoRodrigues / openmm_scripts
  Collection of Python scripts to setup and run simulations with OpenMM
  ☆15Updated 4 years ago
• Multiscale-Modelling-of-Complex-Systems / Native-contacts-determination-from-MD
  We provide a set of scripts to calculate native contacts from a MD. Native contacts are determined according to the overlap and rCSU appr…
  ☆15Updated 7 months ago
• otayfuroglu / deepQM
  ☆26Updated 8 months ago
• docking-org / ChemInfTools
  A collection of small scripts and utilities that would otherwise float around in other repositories
  ☆13Updated 2 years ago
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆54Updated 2 years ago
• Vfold-RNA / RLDOCK
  ☆31Updated 10 months ago
• Dankem / pyGROMODS
  Python based Graphical User Interface for generating input files for and running molecular dynamic simulation.
  ☆10Updated 5 months ago
• DrugBud-Suite / DockM8
  All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.
  ☆37Updated 2 weeks ago
• mahendra-awale / medchem_moves
  ☆44Updated 4 years ago
• freeenergylab / FEP-SPell-ABFE
  FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery
  ☆22Updated last month
• postera-ai / COVID_moonshot_submissions
  Data from the COVID Moonshot project
  ☆19Updated last year