Alternatives and similar repositories for KinFragLib:

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

• PatWalters / TS
  Thompson Sampling
  ☆55Updated last month
• czodrowskilab / Machine-learning-meets-pKa
  ☆73Updated last year
• mqcomplab / bitbirch
  BitBIRCH clustering algorithm
  ☆39Updated last month
• czodrowskilab / VSFlow
  ☆86Updated last year
• molecularinformatics / roshambo
  ☆70Updated 5 months ago
• schrodinger / public_binding_free_energy_benchmark
  The public versio
  ☆41Updated last year
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆43Updated last year
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆71Updated 3 weeks ago
• forlilab / Ringtail
  Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina
  ☆42Updated last month
• brueckna2020 / MDFit
  Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics
  ☆18Updated 11 months ago
• greglandrum / RSC_OpenScience_Standardization_202104
  Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series
  ☆46Updated 3 years ago
• MolecularAI / Lib-INVENT
  ☆56Updated last year
• MolecularAI / DockStream
  DockStream: A Docking Wrapper to Enhance De Novo Molecular Design
  ☆112Updated last year
• mahendra-awale / medchem_moves
  ☆44Updated 4 years ago
• durrantlab / dimorphite_dl
  Dimorphite-DL adds hydrogen atoms to molecular representations, as appropriate for a user-specified pH range. It is a fast, accurate, acc…
  ☆23Updated 10 months ago
• PatWalters / workshop
  ☆63Updated 3 years ago
• Gervasiolab / OpenBPMD
  ☆54Updated last year
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆72Updated last year
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆54Updated 2 years ago
• meddwl / psearch
  3D ligand-based pharmacophore modeling
  ☆48Updated last year
• IanAWatson / Lilly-Medchem-Rules
  Implementation of Lilly Medchem Rules - J Med Chem 2012
  ☆86Updated 3 months ago
• ghiander / novana
  Novana is a cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.
  ☆48Updated last week
• rdkit / UGM_2022
  Materials from the 2022 UGM
  ☆44Updated 2 years ago
• lmmpf / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆75Updated last year
• oddt / rfscorevs
  RF-Score-VS - Random forest based protein-ligand scoring function for Virtual Screening
  ☆48Updated 6 years ago
• novonordisk-research / pepfunn
  Python package for the analysis of natural and modified peptides using a set of modules to study their sequences
  ☆24Updated 2 weeks ago
• fhh2626 / BFEE2
  binding free energy estimator 2
  ☆109Updated last month
• 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.
  ☆45Updated 2 months ago
• healx / lig3dlens
  ☆51Updated 6 months ago
• tdudgeon / simple-simulate-complex
  Simple protein-ligand complex simulation with OpenMM
  ☆74Updated last year