Alternatives and similar repositories for PaRoutes

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

• reymond-group / RAscore
  Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning
  ☆90Updated 4 years ago
• coleygroup / Graph2SMILES
  ☆62Updated last year
• MolecularAI / Lib-INVENT
  ☆58Updated 2 years ago
• connorcoley / scscore
  ☆106Updated 4 years ago
• linminhtoo / neuralsym
  Reimplementation of Segler et al's Template Relevance Network (NeuralSym) in their seminal Nature publication
  ☆33Updated 3 years ago
• reymond-group / drfp
  An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.
  ☆71Updated 4 months ago
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆88Updated last year
• MolecularAI / reaction_utils
  Utilities for working with datasets of chemical reactions, reaction templates and template extraction.
  ☆79Updated 2 months ago
• dptech-corp / Uni-pKa
  The official repository of Uni-pKa
  ☆79Updated 6 months ago
• coleygroup / sparrow
  ☆56Updated 3 months ago
• kaist-amsg / LocalRetro
  Retrosynthesis prediction for organic molecules with LocalRetro
  ☆100Updated last year
• snu-micc / LocalMapper
  Precise reaction atom-to-atom mapping with LocalMapper
  ☆42Updated 6 months ago
• aspuru-guzik-group / group-selfies
  ☆69Updated 2 years ago
• molecularinformatics / Computational-ADME
  ☆95Updated last year
• czodrowskilab / Machine-learning-meets-pKa
  ☆76Updated 2 years ago
• O-Schilter / Clipboard-to-SMILES-Converter
  Converts clipboard content to smiles and much more
  ☆63Updated last year
• wujialu / MF-SuP-pKa
  Pytorch implementation of “MF-SuP-pKa: multi-fidelity modeling with subgraph pooling mechanism for pKa prediction”
  ☆20Updated 2 years ago
• dptech-corp / Uni-FEP-Benchmarks
  Uni-FEP-Benchmarks is a benchmark dataset designed to systematically evaluate Uni-FEP.
  ☆42Updated last month
• durrantlab / dimorphite_dl
  Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range
  ☆47Updated last month
• otori-bird / retrosynthesis
  ☆70Updated last year
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆82Updated 8 months ago
• aspuru-guzik-group / Tartarus
  A Benchmarking Platform for Realistic And Practical Inverse Molecular Design
  ☆77Updated 4 months ago
• CDDLeiden / QSPRpred
  A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
  ☆72Updated 6 months ago
• bigchem / synthesis
  Contains results and data from Augmented Transformer article
  ☆38Updated 5 years ago
• keiradams / SQUID
  Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"
  ☆66Updated 10 months ago
• ninglab / G2Retro
  ☆21Updated 2 years ago
• KeenThera / SECSE
  Systemic Evolutionary Chemical Space Exploration for Drug Discovery
  ☆86Updated last month
• coleygroup / openretro
  ☆22Updated 2 years ago
• lmmpf / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆79Updated 2 years ago
• jrwnter / mso
  Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…
  ☆81Updated 4 years ago