whitead / synspaceLinks
Synthesis generative model
☆42Updated last month
Alternatives and similar repositories for synspace
Users that are interested in synspace are comparing it to the libraries listed below
Sorting:
- ☆29Updated last year
- Chemistry-related Python utilities used in the RXN universe☆25Updated 10 months ago
- A Python toolbox to work with molecular similarity☆40Updated 9 months ago
- ☆34Updated last year
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- ☆37Updated last year
- Quick and dirty protonation☆16Updated 2 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- Mordred port in cpp☆49Updated 3 months ago
- ☆27Updated last year
- Synthetic Bayesian Classification☆43Updated 4 years ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆33Updated last year
- Standalone charge assignment from Espaloma framework.☆39Updated 10 months ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 3 years ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆24Updated 7 months ago
- ☆24Updated 7 months ago
- Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction☆14Updated 2 years ago
- Updated version of Silicos-it's shape-based alignment tool☆41Updated last year
- Catalyst design for the Morita−Baylis−Hillman Reaction using a graph-based genetic algorithm☆10Updated 10 months ago
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated last year
- ☆28Updated last year
- Dynamic pharmacophore modeling of molecular interactions☆35Updated last year
- ☆45Updated 4 years ago
- Fast Molecular Property Prediction with mordredcommunity☆43Updated last week
- Molecular Library Toolbox☆58Updated this week
- ☆43Updated 3 years ago
- Materials from the 2023 RDKit UGM☆34Updated last year
- Platforms to predict reactivity for substitution reactions.☆20Updated 4 years ago
- Repository for the SCS Spring School on Digital Chemistry☆20Updated 2 years ago
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆39Updated this week