Alternatives and similar repositories for ChemGE

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

• lich-uct / syba
  Synthetic Bayesian Classification
  ☆44Updated 4 years ago
• samplchallenges / SAMPL7
  Challenge details, inputs, and results for the SAMPL7 series of challenges
  ☆47Updated 3 years ago
• jrwnter / mso
  Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…
  ☆79Updated 4 years ago
• jensengroup / GB-GM
  Graph-based generative model
  ☆25Updated 6 years ago
• connorcoley / retrotemp
  Retrosynthesis by template prediction (a la Segler and Waller)
  ☆30Updated 6 years ago
• Mishima-syk / psikit
  psi4+RDKit
  ☆101Updated 2 months ago
• connorcoley / conv_qsar_fast
  ☆49Updated 7 years ago
• john-bradshaw / synthesis-dags
  Code for our paper "Barking up the right tree: an approach to search over molecule synthesis DAGs"
  ☆46Updated last year
• volkamerlab / maxsmi
  maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.
  ☆33Updated last year
• samplchallenges / SAMPL6
  Challenge inputs, details, and results for the SAMPL6 series of challenges
  ☆54Updated 3 years ago
• rdkit / shape-it
  Updated version of Silicos-it's shape-based alignment tool
  ☆43Updated last year
• PatWalters / yamc
  Yet another ML method comparison
  ☆16Updated 2 years ago
• NREL / alfabet
  Machine learning predictions of bond dissociation energy
  ☆63Updated 10 months ago
• grisoniFr / whales_descriptors
  python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors
  ☆26Updated 4 years ago
• openforcefield / cmiles
  Generate canonical molecule identifiers for quantum chemistry database
  ☆23Updated 4 years ago
• iwatobipen / playground
  ☆37Updated 2 years ago
• gnina / SolTranNet
  Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility
  ☆39Updated 4 years ago
• liutairan / eMolFrag
  eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.
  ☆49Updated 4 years ago
• josejimenezluna / delfta
  Δ-QML for medicinal chemistry
  ☆102Updated 3 months ago
• rdkit / benchmarking_platform
  ☆28Updated 2 years ago
• NREL / nfp
  Keras layers for end-to-end learning with rdkit and pymatgen
  ☆60Updated last year
• ETHmodlab / virtual_libraries
  Supporting code for the paper «Generative molecular design in low data regimes»
  ☆64Updated 4 years ago
• dptech-corp / Uni-pKa
  The official repository of Uni-pKa
  ☆65Updated 4 months ago
• pandegroup / reaction_prediction_seq2seq
  ☆65Updated 5 years ago
• moyiming1 / Retrosynthesis-pathway-ranking
  ☆21Updated 4 years ago
• jules-leguy / EvoMol
  Evolutionary algorithm for the optimization of molecular properties.
  ☆58Updated 2 months ago
• choderalab / qmlify
  ☆44Updated 3 years ago
• mahendra-awale / medchem_moves
  ☆46Updated 4 years ago
• reymond-group / RAscore
  Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning
  ☆85Updated 3 years ago
• stsouko / CGRtools
  CGRs, molecules and reactions manipulation
  ☆2Updated last year