ninglab / G2RetroLinks
☆20Updated last year
Alternatives and similar repositories for G2Retro
Users that are interested in G2Retro are comparing it to the libraries listed below
Sorting:
- Precise reaction atom-to-atom mapping with LocalMapper☆38Updated 3 months ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆68Updated last month
- ☆102Updated 4 years ago
- Retrosynthesis prediction for organic molecules with LocalRetro☆97Updated last year
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆78Updated last week
- The graph-convolutional neural network for pka prediction☆80Updated last year
- ☆34Updated last year
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆85Updated 3 years ago
- A python package for chemical space visualization.☆145Updated 7 months ago
- Analyzing chemical databases and predicting reaction conditions with cheminformatics☆38Updated last month
- Obtain and organize all feasible fragmentation of molecular methods☆32Updated last year
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆70Updated 4 months ago
- ☆59Updated last year
- Chemical reaction data & benchmarks. Extraction and cleaning of data from Open Reaction Database (ORD)☆92Updated last year
- Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.☆79Updated 11 months ago
- Library for processing molecules and reactions in python way☆44Updated last month
- Code complementing our manuscript on the prediction of chemical reaction yields (https://iopscience.iop.org/article/10.1088/2632-2153/abc…☆122Updated 2 years ago
- Auto3D generates low-energy conformers from SMILES/SDF☆173Updated last month
- ☆77Updated last year
- Retrosynthetic prediction with Atom Environments☆37Updated 2 years ago
- ☆76Updated last year
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 4 months ago
- LillyMol Public Code☆106Updated 11 months ago
- ☆18Updated 7 months ago
- Transformer-based model for chemical reactions☆81Updated 2 months ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆77Updated 2 years ago
- Refined and extended version of ChemTS☆106Updated 3 weeks ago
- ☆70Updated last year
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆60Updated last year
- CGRs, molecules and reactions manipulation☆47Updated 2 years ago