coleygroup / rdcanonLinks
SMARTS sanitization
☆32Updated 6 months ago
Alternatives and similar repositories for rdcanon
Users that are interested in rdcanon are comparing it to the libraries listed below
Sorting:
- Tools to train synthesis prediction models☆28Updated last year
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆28Updated last year
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆82Updated last week
- Python-based GUI to collect Feedback of Chemist in Molecules☆53Updated last year
- Synthetic Bayesian Classification☆47Updated 4 years ago
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆45Updated last year
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated last year
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆65Updated last year
- ☆77Updated 2 years ago
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 9 months ago
- toolkit for prediction pKa values of small molecules via graph convolutional networks☆69Updated 2 years ago
- The official repository of Uni-pKa☆88Updated 8 months ago
- ☆33Updated last year
- Analyzing chemical databases and predicting reaction conditions with cheminformatics☆43Updated 4 months ago
- Visualize atom and non-atom attributions and SMILES strings☆50Updated 2 years ago
- Updated version of Silicos-it's shape-based alignment tool☆44Updated 2 months ago
- ☆28Updated 2 years ago
- Retrosynthetic prediction with Atom Environments☆38Updated 2 years ago
- Open-source tool for synthons-based library design.☆83Updated 11 months ago
- Chemical reaction data cleaning☆30Updated 3 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 3 years ago
- Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/☆19Updated 3 years ago
- Mordred port in cpp☆50Updated 9 months ago
- Dynamic pharmacophore modeling of molecular interactions☆37Updated last year
- ☆51Updated 2 months ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆90Updated 4 years ago
- ☆60Updated 5 months ago
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆45Updated 2 months ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆40Updated 2 years ago
- Code Space of SynLlama☆39Updated last month