Alternatives and similar repositories for KinFragLib:

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

• PatWalters / TS
  Thompson Sampling
  ☆66Updated last week
• czodrowskilab / Machine-learning-meets-pKa
  ☆73Updated last year
• mqcomplab / bitbirch
  BitBIRCH clustering algorithm
  ☆64Updated 3 weeks 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…
  ☆30Updated last year
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆79Updated 3 months ago
• czodrowskilab / VSFlow
  ☆85Updated last month
• molecularinformatics / roshambo
  ☆78Updated 7 months ago
• mayrf / pkasolver
  toolkit for prediction pKa values of small molecules via graph convolutional networks
  ☆58Updated 2 years ago
• Gervasiolab / OpenBPMD
  ☆57Updated last year
• PatWalters / workshop
  ☆65Updated 4 years ago
• grisoniFr / scaffold_hopping_whales
  Code to perform scaffold hopping and virtual screening using WHALES descriptors.
  ☆31Updated 4 years ago
• rdkit / UGM_2020
  Materials from the (virtual) 2020 RDKit UGM
  ☆52Updated 4 years ago
• mahendra-awale / medchem_moves
  ☆45Updated 4 years ago
• MolecularAI / Lib-INVENT
  ☆56Updated 2 years ago
• ghiander / novana
  Novana is a cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.
  ☆52Updated last month
• lmmpf / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆75Updated last year
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆45Updated last year
• prcurran / hotspots
  A knowledge-based method for determining small molecule binding "hotspots".
  ☆35Updated 11 months ago
• meddwl / psearch
  3D ligand-based pharmacophore modeling
  ☆48Updated last year
• greglandrum / RSC_OpenScience_Standardization_202104
  Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series
  ☆48Updated 4 years ago
• forlilab / Ringtail
  Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina
  ☆47Updated 3 weeks ago
• durrantlab / gypsum_dl
  Gypsum-DL is a free, open-source program that converts 1D and 2D small-molecule representations (SMILES strings or flat SDF files) into 3…
  ☆53Updated 3 months ago
• fimrie / DeepCoy
  ☆28Updated last year
• brueckna2020 / MDFit
  Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics
  ☆17Updated last year
• IanAWatson / Lilly-Medchem-Rules
  Implementation of Lilly Medchem Rules - J Med Chem 2012
  ☆86Updated 3 weeks ago
• schrodinger / public_binding_free_energy_benchmark
  The public versio
  ☆52Updated last year
• greglandrum / rdkit-blog-fastpages
  ☆19Updated 2 years ago
• molecularinformatics / Computational-ADME
  ☆84Updated last year
• osmoai / osmordred
  Mordred port in cpp
  ☆48Updated last month
• oddt / rfscorevs_binary
  RF-Score-VS binary
  ☆31Updated 6 years ago