whitead / synspaceLinks
Synthesis generative model
☆47Updated 4 months ago
Alternatives and similar repositories for synspace
Users that are interested in synspace are comparing it to the libraries listed below
Sorting:
- ☆30Updated last year
- Standalone charge assignment from Espaloma framework.☆40Updated last year
- fastsolv python package, website, and paper code☆26Updated 3 weeks ago
- Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…☆53Updated last year
- Enable cheminformatics and quantum chemistry☆75Updated last year
- Synthetic Bayesian Classification☆45Updated 4 years ago
- AIMNet-NSE model☆45Updated last year
- Repository for Chemical Perception Sampling Tools☆21Updated last year
- An automated framework for generating optimized partial charges for molecules☆38Updated this week
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆77Updated 3 months ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆70Updated 2 months ago
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆47Updated last week
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 3 years ago
- Package for consistent reporting of relative free energy results☆39Updated 2 months ago
- Machine learning predictions of bond dissociation energy☆64Updated 11 months ago
- fast functionalisation of molecules☆37Updated 3 years ago
- LoQI: Low Energy QM Informed Conformer Generation☆22Updated this week
- Simple Python interface to OPSIN: Open Parser for Systematic IUPAC nomenclature☆63Updated 7 months ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆34Updated last year
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated last month
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆36Updated 3 weeks ago
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆42Updated last month
- Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction☆14Updated 2 years ago
- Automated reaction discovery and dataset generation with the growing string method☆20Updated 5 years ago
- ☆24Updated last month
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆27Updated 10 months ago
- Mordred port in cpp☆50Updated 6 months ago
- Platforms to predict reactivity for substitution reactions.☆20Updated 4 years ago
- Δ-QML for medicinal chemistry☆102Updated 3 months ago
- ☆36Updated 3 weeks ago