ninglab / G2Retro
☆20Updated last year
Alternatives and similar repositories for G2Retro
Users that are interested in G2Retro are comparing it to the libraries listed below
Sorting:
- Retrosynthetic prediction with Atom Environments☆37Updated last year
- Precise reaction atom-to-atom mapping with LocalMapper☆36Updated last month
- ☆55Updated last year
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆71Updated 4 months ago
- Obtain and organize all feasible fragmentation of molecular methods☆31Updated last year
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆66Updated last month
- The graph-convolutional neural network for pka prediction☆78Updated last year
- CGRs, molecules and reactions manipulation☆46Updated 2 years ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆68Updated last month
- ☆56Updated 2 years ago
- Simple Python interface to OPSIN: Open Parser for Systematic IUPAC nomenclature☆52Updated 4 months ago
- ☆32Updated last year
- ☆73Updated last year
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆52Updated 2 months ago
- ☆27Updated last year
- ☆96Updated 4 years ago
- Library for processing molecules and reactions in python way☆44Updated 2 weeks ago
- SMARTS sanitization☆25Updated 2 months ago
- Analyzing chemical databases and predicting reaction conditions with cheminformatics☆36Updated 3 weeks ago
- Novana is a cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 2 months ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆83Updated 3 years ago
- Thompson Sampling☆66Updated last week
- ☆69Updated 11 months ago
- ☆51Updated 2 weeks ago
- Reimplementation of Segler et al's Template Relevance Network (NeuralSym) in their seminal Nature publication☆32Updated 2 years ago
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆59Updated last year
- Converts clipboard content to smiles and much more☆61Updated 11 months ago
- Diffusion-based molecule conformer generation☆40Updated last year
- An open library to work with pharmacophores.☆45Updated last year
- Chemical reaction data cleaning☆30Updated 3 years ago