MolecularAI / PaRoutesLinks
Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.
☆81Updated last year
Alternatives and similar repositories for PaRoutes
Users that are interested in PaRoutes are comparing it to the libraries listed below
Sorting:
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆87Updated 4 years ago
- ☆105Updated 4 years ago
- ☆56Updated 2 years ago
- Contains results and data from Augmented Transformer article☆38Updated 5 years ago
- ☆59Updated last year
- Retrosynthesis prediction for organic molecules with LocalRetro☆99Updated last year
- ☆55Updated last month
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆70Updated 2 months ago
- The graph-convolutional neural network for pka prediction☆82Updated last year
- ☆22Updated 2 years ago
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆78Updated last month
- Tools to train synthesis prediction models☆27Updated last year
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆66Updated 8 months ago
- Systemic Evolutionary Chemical Space Exploration for Drug Discovery☆84Updated 2 weeks ago
- The official repository of Uni-pKa☆66Updated 4 months ago
- ☆70Updated last year
- Thompson Sampling☆74Updated 3 months ago
- Precise reaction atom-to-atom mapping with LocalMapper☆38Updated 4 months ago
- Retrosynthetic prediction with Atom Environments☆37Updated 2 years ago
- Code for "RGFN: Synthesizable Molecular Generation Using GFlowNets" (NeurIPS 2024)☆25Updated 2 months ago
- Reimplementation of Segler et al's Template Relevance Network (NeuralSym) in their seminal Nature publication☆33Updated 2 years ago
- ☆66Updated 2 years ago
- ☆51Updated 7 months ago
- graph generative model for molecule☆39Updated 5 years ago
- ☆91Updated last year
- ☆76Updated 2 years ago
- ☆65Updated 5 years ago
- Open-source tool for synthons-based library design.☆81Updated 7 months ago
- Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range☆41Updated 2 weeks ago
- Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.☆47Updated 4 years ago