Alternatives and similar repositories for PaRoutes:

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

• MolecularAI / Lib-INVENT
  ☆56Updated 2 years ago
• coleygroup / Graph2SMILES
  ☆55Updated last year
• czodrowskilab / Machine-learning-meets-pKa
  ☆73Updated last year
• reymond-group / RAscore
  Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning
  ☆81Updated 3 years ago
• bigchem / synthesis
  Contains results and data from Augmented Transformer article
  ☆37Updated 4 years ago
• connorcoley / scscore
  ☆95Updated 4 years ago
• aspuru-guzik-group / group-selfies
  ☆59Updated last year
• reymond-group / drfp
  An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.
  ☆64Updated 3 weeks ago
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆76Updated last year
• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆86Updated last year
• KeenThera / SECSE
  Systemic Evolutionary Chemical Space Exploration for Drug Discovery
  ☆82Updated 4 months ago
• MolecularAI / aizynthtrain
  Tools to train synthesis prediction models
  ☆23Updated 10 months ago
• linminhtoo / neuralsym
  Reimplementation of Segler et al's Template Relevance Network (NeuralSym) in their seminal Nature publication
  ☆32Updated 2 years ago
• MolecularAI / reaction_utils
  Utilities for working with datasets of chemical reactions, reaction templates and template extraction.
  ☆71Updated 3 months ago
• snu-micc / LocalMapper
  Precise reaction atom-to-atom mapping with LocalMapper
  ☆34Updated this week
• keiradams / SQUID
  Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"
  ☆62Updated 3 months ago
• knu-lcbc / RetroTRAE
  Retrosynthetic prediction with Atom Environments
  ☆37Updated last year
• Brian-hongyan / 3D-MCTS
  3D-MCTS: A general structure-based molecule generation method with MCTS.
  ☆42Updated 9 months ago
• undeadpixel / reinvent-scaffold-decorator
  A SMILES-based encoder-decoder architecture for molecular scaffold decoration
  ☆80Updated 4 years ago
• otori-bird / retrosynthesis
  ☆69Updated 10 months ago
• Academich / reagents
  Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.
  ☆24Updated 5 months ago
• coleygroup / openretro
  ☆24Updated last year
• molecularinformatics / Computational-ADME
  ☆84Updated last year
• ghiander / novana
  Novana is a cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.
  ☆51Updated 3 weeks ago
• liutairan / eMolFrag
  eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.
  ☆49Updated 4 years ago
• AustinT / mol_ga
  Simple, lightweight package for genetic algorithms on molecules
  ☆52Updated 5 months ago
• Coughy1991 / Reaction_condition_recommendation
  Code for training machine learning model for reaction condition prediction
  ☆40Updated 4 years ago
• lich-uct / syba
  Synthetic Bayesian Classification
  ☆40Updated 4 years ago
• coleygroup / shepherd
  Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025]
  ☆56Updated 2 months ago
• pandegroup / reaction_prediction_seq2seq
  ☆66Updated 5 years ago