ninglab / G2RetroLinks
☆21Updated 2 years ago
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☆39Updated 5 months ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆69Updated 3 months ago
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆78Updated last month
- ☆59Updated last year
- ☆56Updated 2 years ago
- Retrosynthetic prediction with Atom Environments☆37Updated 2 years ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆87Updated 4 years ago
- The graph-convolutional neural network for pka prediction☆82Updated last year
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆72Updated 5 months ago
- Converts clipboard content to smiles and much more☆62Updated last year
- Analyzing chemical databases and predicting reaction conditions with cheminformatics☆42Updated last month
- ☆55Updated 2 months ago
- Reimplementation of Segler et al's Template Relevance Network (NeuralSym) in their seminal Nature publication☆33Updated 3 years ago
- The official repository of Uni-pKa☆68Updated 5 months ago
- ☆105Updated 4 years ago
- CGRs, molecules and reactions manipulation☆48Updated 2 years ago
- ☆33Updated 2 years ago
- Python-based GUI to collect Feedback of Chemist in Molecules☆52Updated 10 months ago
- Obtain and organize all feasible fragmentation of molecular methods☆32Updated 2 years ago
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆61Updated 5 months ago
- ☆76Updated 2 years ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆27Updated 10 months ago
- ☆54Updated 5 months ago
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆61Updated last year
- Simple Python interface to OPSIN: Open Parser for Systematic IUPAC nomenclature☆62Updated 8 months ago
- ☆28Updated last year
- Building-block and reaction-aware SAScore☆15Updated 5 months ago
- Library for processing molecules and reactions in python way☆44Updated this week
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 5 months ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆79Updated 2 years ago