An exciting new feature for chemistry-focused users is now available in the Alchemite™ machine learning software – add SMILES string descriptions of your molecules and Alchemite™ understands their chemistry!
When training a new Alchemite™ model, you can now select the “SMILES extension” from the dropdown menu before you upload your data and Alchemite™ will recognise columns including SMILES strings in the dataset. For example, you could have two columns describing reactants and another column representing the catalyst in a reaction.
Alchemite™ calculates chemical descriptors for each SMILES string in a dataset, and distinguishes between SMILES strings in different columns. Select the right module for your application (for example, colloidal chemistry or toxicology), or manually select specific chemical descriptors if preferred. These chemical descriptors will then be used throughout Alchemite™, making predictions and experimental designs chemically aware.
As an added bonus you can visualize molecules within Alchemite, as illustrated above. We’re always on the lookout for other extensions that will make your life easier: let us know what tools would make Alchemite™ even more powerful for your modelling and experimental design!
Here’s our Dr Bogdan Nenchev demonstrating the new functionality:
