Lung-Yi / AutoTemplateLinks
☆20Updated 8 months ago
Alternatives and similar repositories for AutoTemplate
Users that are interested in AutoTemplate are comparing it to the libraries listed below
Sorting:
- Precise reaction atom-to-atom mapping with LocalMapper☆38Updated 4 months ago
- Reimplementation of Segler et al's Template Relevance Network (NeuralSym) in their seminal Nature publication☆33Updated 2 years ago
- ☆59Updated last year
- Predicting Organic Reactivity with LocalTransform☆47Updated 4 months ago
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated last year
- graph generative model for molecule☆39Updated 5 years ago
- ☆27Updated last year
- SMARTS sanitization☆28Updated 2 months ago
- Obtain and organize all feasible fragmentation of molecular methods☆32Updated 2 years ago
- ☆14Updated 2 years ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆69Updated 2 months ago
- Building-block and reaction-aware SAScore☆14Updated 5 months ago
- ☆56Updated 2 years ago
- ☆21Updated 2 years ago
- Augmented Memory and Beam Enumeration implementation☆25Updated last year
- Finding organic reaction mechanism with reaction and mechanistic templates☆25Updated 3 months ago
- Transformer-based model for chemical reactions☆81Updated 3 months ago
- Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.☆47Updated 4 years ago
- Molecule Optimization via Fragment-based Generative Models☆42Updated 2 years ago
- Chemical reaction data cleaning☆30Updated 3 years ago
- Enabling late-stage drug diversification by high-throughput experimentation with geometric deep learning☆18Updated 2 years ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆25Updated 9 months ago
- CGRs, molecules and reactions manipulation☆48Updated 2 years ago
- Tools to train synthesis prediction models☆27Updated last year
- ☆26Updated last year
- Analyzing chemical databases and predicting reaction conditions with cheminformatics☆39Updated 2 weeks ago
- ☆103Updated 4 years ago
- ☆23Updated 2 years ago
- ☆70Updated last year
- The graph-convolutional neural network for pka prediction☆82Updated last year