Alternatives and similar repositories for reinvent-gdb13:

Users that are interested in reinvent-gdb13 are comparing it to the libraries listed below

• cieplinski-tobiasz / smina-docking-benchmark
  ☆71Updated 2 years ago
• wenhao-gao / askcos_synthesizability
  ☆28Updated 2 years ago
• volkamerlab / maxsmi
  maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.
  ☆31Updated last year
• mahendra-awale / medchem_moves
  ☆45Updated 4 years ago
• undeadpixel / reinvent-scaffold-decorator
  A SMILES-based encoder-decoder architecture for molecular scaffold decoration
  ☆80Updated 5 years ago
• maxime-langevin / scaffold-constrained-generation
  ☆37Updated 4 years ago
• jrwnter / mso
  Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…
  ☆77Updated 4 years ago
• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆86Updated 2 years ago
• PatWalters / metk
  Model Evaluation Toolkit
  ☆27Updated 6 years ago
• greglandrum / RSC_OpenScience_Standardization_202104
  Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series
  ☆48Updated 4 years ago
• alexarnimueller / SMILES_generator
  Generative RNN for molecule de novo design
  ☆18Updated 3 years ago
• deep-scaffold / deep_scaffold
  ☆25Updated 5 years ago
• chennnnnyize-zz / Generative-Molecules
  ☆31Updated 6 years ago
• kimeguida / ProCare
  ProCare: A Point Cloud Registration Approach to Align Protein Cavities
  ☆29Updated 2 years ago
• lich-uct / syba
  Synthetic Bayesian Classification
  ☆41Updated 4 years ago
• rdkit / UGM_2018
  2018 RDKit UGM
  ☆14Updated 6 years ago
• moyiming1 / Retrosynthesis-pathway-ranking
  ☆21Updated 4 years ago
• jrwnter / gruenifai
  Implementation grünif.ai: Interactive multi-parameter optimization of molecules in a continuous vector space
  ☆29Updated 2 years ago
• sirimullalab / DLSCORE
  DLSCORE: A deep learning based scoring function for predicting protein-ligand binding affinity
  ☆48Updated 2 years ago
• CanisW / TF3P
  Three-dimensional force fields fingerprints
  ☆28Updated 3 years ago
• CCBatIIT / AlGDock
  Molecular docking with Alchemical Interaction Grids
  ☆28Updated this week
• reymond-group / RAscore
  Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning
  ☆82Updated 3 years ago
• liutairan / eMolFrag
  eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.
  ☆49Updated 4 years ago
• MolecularAI / Lib-INVENT
  ☆56Updated 2 years ago
• cyclica / deriver
  ☆10Updated last year
• connorcoley / retrotemp
  Retrosynthesis by template prediction (a la Segler and Waller)
  ☆29Updated 6 years ago
• ETHmodlab / virtual_libraries
  Supporting code for the paper «Generative molecular design in low data regimes»
  ☆65Updated 3 years ago
• volkamerlab / kissim
  Subpocket-based fingerprint for kinase pocket comparison
  ☆32Updated last year
• giovanni-bolcato / deepFMPOv3D
  Implementation of Shape and Electrostatic similarity metric in deepFMPO.
  ☆43Updated 3 years ago
• rdkit / shape-it
  Updated version of Silicos-it's shape-based alignment tool
  ☆41Updated last year