ninglab / G2Retro
☆18Updated last year
Related projects ⓘ
Alternatives and complementary repositories for G2Retro
- Precise reaction atom-to-atom mapping with LocalMapper☆28Updated 5 months ago
- Retrosynthetic prediction with Atom Environments☆37Updated last year
- ☆52Updated last year
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆65Updated last month
- Obtain and organize all feasible fragmentation of molecular methods☆25Updated last year
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆51Updated last month
- ☆56Updated last year
- CGRs, molecules and reactions manipulation☆43Updated 2 years ago
- Chemical reaction data & benchmarks. Extraction and cleaning of data from Open Reaction Database (ORD)☆69Updated 4 months ago
- Reimplementation of Segler et al's Template Relevance Network (NeuralSym) in their seminal Nature publication☆31Updated 2 years ago
- ☆16Updated 4 months ago
- ☆30Updated last year
- The graph-convolutional neural network for pka prediction☆66Updated 10 months ago
- ☆16Updated 4 months ago
- SMARTS sanitization☆23Updated 2 months ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆26Updated last month
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆79Updated 3 years ago
- Library for processing molecules and reactions in python way☆36Updated last week
- Chemical reaction data cleaning☆30Updated 2 years ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆61Updated last year
- Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.☆71Updated 3 months ago
- Multi-Step Retrosynthesis Tool based on Augmented Disconnection Aware Triple Transformer Loop Predictions☆17Updated 4 months ago
- A python package for chemical space visualization.☆116Updated 4 months ago
- Converts clipboard content to smiles and much more☆57Updated 5 months ago
- Diffusion-based molecule conformer generation☆38Updated 7 months ago
- ☆56Updated 8 months ago
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆55Updated 9 months ago
- Pytorch implementation of “MF-SuP-pKa: multi-fidelity modeling with subgraph pooling mechanism for pKa prediction”☆18Updated last year
- ☆71Updated last year
- ☆24Updated 2 years ago