Alternatives and similar repositories for PaRoutes:

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

• coleygroup / Graph2SMILES
  ☆55Updated last year
• connorcoley / scscore
  ☆95Updated 4 years ago
• MolecularAI / Lib-INVENT
  ☆56Updated 2 years ago
• reymond-group / drfp
  An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.
  ☆66Updated last week
• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆86Updated last year
• aspuru-guzik-group / group-selfies
  ☆60Updated last year
• czodrowskilab / Machine-learning-meets-pKa
  ☆73Updated last year
• reymond-group / RAscore
  Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning
  ☆82Updated 3 years ago
• otori-bird / retrosynthesis
  ☆69Updated 11 months ago
• coleygroup / openretro
  ☆24Updated last year
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆76Updated last year
• pandegroup / reaction_prediction_seq2seq
  ☆66Updated 5 years ago
• snu-micc / LocalMapper
  Precise reaction atom-to-atom mapping with LocalMapper
  ☆34Updated 3 weeks ago
• bigchem / synthesis
  Contains results and data from Augmented Transformer article
  ☆38Updated 4 years ago
• MolecularAI / aizynthtrain
  Tools to train synthesis prediction models
  ☆23Updated 10 months ago
• MolecularAI / reaction_utils
  Utilities for working with datasets of chemical reactions, reaction templates and template extraction.
  ☆71Updated 4 months ago
• cieplinski-tobiasz / smina-docking-benchmark
  ☆71Updated 2 years ago
• knu-lcbc / RetroTRAE
  Retrosynthetic prediction with Atom Environments
  ☆37Updated last year
• undeadpixel / reinvent-scaffold-decorator
  A SMILES-based encoder-decoder architecture for molecular scaffold decoration
  ☆80Updated 4 years ago
• coleygroup / sparrow
  ☆49Updated last month
• molecularinformatics / Computational-ADME
  ☆84Updated last year
• qiangbo1222 / Uni-RXN-official
  ☆27Updated last year
• volkamerlab / maxsmi
  maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.
  ☆32Updated last year
• 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
• 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
• undeadpixel / reinvent-randomized
  Recurrent Neural Network using randomized SMILES strings to generate molecules
  ☆93Updated 5 years ago
• lich-uct / syba
  Synthetic Bayesian Classification
  ☆41Updated 4 years ago
• mqcomplab / bitbirch
  BitBIRCH clustering algorithm
  ☆65Updated 3 weeks ago
• AustinT / mol_ga
  Simple, lightweight package for genetic algorithms on molecules
  ☆54Updated 5 months ago
• molecularinformatics / roshambo
  ☆78Updated 8 months ago