Datagrok is now capable of detecting and rendering mixtures. Mixtures should be in a Mixfile format introduced by Collaborative Drug Discovery, Inc. This fromat is a well-structured json containing comprehensive information about the mixture and its separate components.
Mixfiles are automatically detected by Datagrok and the data is assigned with ChemicalMixture semantic type, allowing to render mixtures of any complexity and retrieve detailed information through the context panel.
The main features are:
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rendering of the whole list of components in one cell with clear distinguish between components (square brackets are used for nested mixtures). In case component quantity/ratio is present in the Mixfile, it is also shown within the cell
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interaction with each mixture component straight from the grid cell. Hover over any component to get more details in the tooltip. Click on separate component to get structure details in the context panel
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summary mixture information in the context panel. You can browse the mixture using either table or tree view
Functionality is available in Chem package version 1.16.0 and upper.