Alternatives and similar repositories for Fragmenstein

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

• hesther / espsim
  Scoring of shape and ESP similarity with RDKit
  ☆226Updated last month
• PatWalters / rd_filters
  A script to run structural alerts using the RDKit and ChEMBL
  ☆147Updated 2 years ago
• 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…
  ☆210Updated last month
• isayevlab / Auto3D_pkg
  Auto3D generates low-energy conformers from SMILES/SDF
  ☆180Updated 4 months ago
• openforcefield / protein-ligand-benchmark
  Protein-Ligand Benchmark Dataset for Free Energy Calculations
  ☆198Updated last year
• luancarvalhomartins / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆194Updated 2 years ago
• cole-group / FEgrow
  An Open-Source Molecular Builder and Free Energy Preparation Workflow
  ☆129Updated last month
• PatWalters / useful_rdkit_utils
  Some useful RDKit functions
  ☆203Updated 2 weeks ago
• deGrootLab / pmx
  Toolkit for free-energy calculation setup/analysis and biomolecular structure handling
  ☆158Updated last month
• chembl / FPSim2
  Simple package for fast molecular similarity searches
  ☆153Updated 3 weeks ago
• mcsorkun / ChemPlot
  A python package for chemical space visualization.
  ☆148Updated 9 months ago
• fhh2626 / BFEE2
  binding free energy estimator 2
  ☆128Updated this week
• mqcomplab / bitbirch
  BitBIRCH clustering algorithm
  ☆102Updated 2 weeks ago
• MorganCThomas / MolScore
  An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…
  ☆197Updated last week
• MCompChem / fep-benchmark
  Benchmark set for relative free energy calculations.
  ☆116Updated last year
• molecularinformatics / Computational-ADME
  ☆95Updated last year
• mcs07 / MolVS
  Molecule Validation and Standardization
  ☆175Updated 5 years ago
• Electrostatics / pdb2pqr
  PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.
  ☆154Updated 7 months ago
• lmmpf / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆79Updated 2 years ago
• MolecularAI / deep-molecular-optimization
  Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer
  ☆150Updated 2 years ago
• durrantlab / dimorphite_dl
  Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range
  ☆47Updated last month
• greglandrum / rdkit_blog
  RDKit related blog posts, notebooks, and data.
  ☆143Updated last week
• EliLillyCo / LillyMol
  LillyMol Public Code
  ☆117Updated last month
• molecularinformatics / roshambo
  ☆88Updated last year
• MolecularAI / DockStream
  DockStream: A Docking Wrapper to Enhance De Novo Molecular Design
  ☆123Updated 2 years ago
• dockstring / dockstring
  A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discover…
  ☆175Updated 5 months ago
• AstexUK / ESP_DNN
  A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces
  ☆91Updated 2 years ago
• DrrDom / crem
  CReM: chemically reasonable mutations framework
  ☆245Updated last month
• rdkit / mmpdb
  A package to identify matched molecular pairs and use them to predict property changes.
  ☆252Updated 4 months ago
• CDDLeiden / DrugEx
  De Novo Drug Design with RNNs and Transformers
  ☆151Updated 10 months ago