Alternatives and similar repositories for Fragmenstein:

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

• isayevlab / Auto3D_pkg
  Auto3D generates low-energy conformers from SMILES/SDF
  ☆165Updated 3 weeks ago
• hesther / espsim
  Scoring of shape and ESP similarity with RDKit
  ☆214Updated 3 weeks ago
• PatWalters / rd_filters
  A script to run structural alerts using the RDKit and ChEMBL
  ☆137Updated last year
• openforcefield / protein-ligand-benchmark
  Protein-Ligand Benchmark Dataset for Free Energy Calculations
  ☆172Updated 8 months ago
• PatWalters / useful_rdkit_utils
  Some useful RDKit functions
  ☆161Updated 2 weeks ago
• lmmpf / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆75Updated last year
• GHeinzelmann / BAT.py
  The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…
  ☆194Updated last month
• MCompChem / fep-benchmark
  Benchmark set for relative free energy calculations.
  ☆105Updated 10 months ago
• mcsorkun / ChemPlot
  A python package for chemical space visualization.
  ☆139Updated 3 months ago
• reymond-group / map4
  The MinHashed Atom Pair fingerprint of radius 2
  ☆114Updated last year
• deGrootLab / pmx
  Toolkit for free-energy calculation setup/analysis and biomolecular structure handling
  ☆141Updated this week
• luancarvalhomartins / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆185Updated last year
• cole-group / FEgrow
  An Open-Source Molecular Builder and Free Energy Preparation Workflow
  ☆123Updated 3 weeks ago
• DrrDom / crem
  CReM: chemically reasonable mutations framework
  ☆228Updated 3 weeks ago
• MorganCThomas / MolScore
  An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…
  ☆176Updated last week
• fhh2626 / BFEE2
  binding free energy estimator 2
  ☆112Updated 4 months ago
• molecularinformatics / roshambo
  ☆76Updated 7 months ago
• MolecularAI / DockStream
  DockStream: A Docking Wrapper to Enhance De Novo Molecular Design
  ☆116Updated 2 years ago
• Electrostatics / pdb2pqr
  PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.
  ☆139Updated last month
• chembl / FPSim2
  Simple package for fast molecular similarity searches
  ☆126Updated 2 months ago
• wolberlab / OpenMMDL
  Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes
  ☆124Updated last month
• molecularinformatics / Computational-ADME
  ☆84Updated last year
• PatWalters / chem_tutorial
  ☆91Updated 3 years ago
• wlsong / PyLipID
  A python toolkit for analysing membrane protein-lipid interactions.
  ☆63Updated last year
• katritchlab / V-SYNTHES
  ☆75Updated 3 years ago
• dptech-corp / Uni-GBSA
  An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…
  ☆104Updated 5 months ago
• OpenBioSim / biosimspace
  An interoperable Python framework for biomolecular simulation.
  ☆107Updated 3 weeks ago
• volkamerlab / opencadd
  A Python library for structural cheminformatics
  ☆96Updated 3 weeks ago
• MolecularAI / QSARtuna
  QSARtuna: QSAR model building with the optuna framework
  ☆117Updated 5 months ago
• cosconatilab / PyRMD
  AI-powered Virtual Screening
  ☆82Updated last year