Alternatives and similar repositories for eMolFrag

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

• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆91Updated last year
• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆91Updated 4 months ago
• czodrowskilab / Machine-learning-meets-pKa
  ☆77Updated 2 years ago
• oxpig / DEVELOP
  ☆56Updated last year
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆85Updated last year
• MolecularAI / Lib-INVENT
  ☆61Updated 2 years ago
• mahendra-awale / medchem_moves
  ☆47Updated 5 years ago
• cimm-kzn / 3D-MIL-QSAR
  Conformer multi-instance machine Learning
  ☆59Updated 3 months ago
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆48Updated 2 years ago
• Merck / matcher
  Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…
  ☆66Updated last year
• PatWalters / TS
  Thompson Sampling
  ☆78Updated 8 months ago
• carlesperez94 / frag_pele
  FragPELE, a new tool for in silico hit-to-lead drug design, capable of growing a fragment into a core while exploring the protein-ligand …
  ☆37Updated 4 years ago
• cieplinski-tobiasz / smina-docking-benchmark
  ☆76Updated 3 years ago
• CDDLeiden / QSPRpred
  A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
  ☆82Updated 2 months ago
• dptech-corp / Uni-pKa
  The official repository of Uni-pKa
  ☆89Updated 9 months ago
• deep-scaffold / deep_scaffold
  ☆25Updated 6 years ago
• jenniening / deltaVinaXGB
  This is a machine-learning based protein-ligand scoring function.
  ☆53Updated 5 years ago
• rdkit / shape-it
  Updated version of Silicos-it's shape-based alignment tool
  ☆46Updated 3 months ago
• SeonghwanSeo / BBAR
  Official Github for "Molecular generative model via retrosynthetically prepared chemical building block assembly" (Advanced Science)
  ☆34Updated 9 months ago
• Albert-Lau-Lab / tactics_protein_analysis
  ☆17Updated last year
• gnina / SolTranNet
  Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility
  ☆39Updated 4 years ago
• reymond-group / RAscore
  Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning
  ☆91Updated 4 years ago
• Brian-hongyan / 3D-MCTS
  3D-MCTS: A general structure-based molecule generation method with MCTS.
  ☆45Updated last year
• grisoniFr / scaffold_hopping_whales
  Code to perform scaffold hopping and virtual screening using WHALES descriptors.
  ☆33Updated 4 years ago
• volkamerlab / KinFragLib
  Kinase-focused fragment library
  ☆67Updated last month
• fimrie / DeLinker
  ☆38Updated 5 years ago
• iwatobipen / py4chemoinformatics
  Python for chemoinformatics
  ☆52Updated 6 years ago
• KeenThera / SECSE
  Systemic Evolutionary Chemical Space Exploration for Drug Discovery
  ☆86Updated 4 months ago
• volkamerlab / maxsmi
  maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.
  ☆34Updated last year
• cosconatilab / PyRMD
  AI-powered Virtual Screening
  ☆85Updated 2 years ago