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Description
The ' cv.cv_collection' (database.echemdb.Echemdb, see #98) could be extended with the following functionality.
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save: saves the current entries of, e.g., a filtered collection as datapackages into a specific folder. -
load: load datapackages from a source, e.g., produced bysave. -
plot: plot all entries of that database in a single plot (maybe ask if the number of entries exceeds ten). Allow direct comparson of CVs. -
materials: list of materials used (Added in Adddescribetocv.databaseechemdb#20 ) -
material: (from Make code to generate website accessible to search echemdb echemdb#23 ) Return filter() with a predicate that filters by electrodes.counterelectrode.material==value. Not sure what is relevant in practice but we should provide all kinds of methods like this for what we and others typically want to search for. -
describe: Statistics about the database. partly addressed in Adddescribetocv.databaseechemdb#20. More discussion in Add more information to the database describe function #6 .
The following might be descriptors or simply a calls within the echemdb unitpackage (without Descriptor).
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ElectrolyteDescriptorwhich has additional properties to compute formulas from inchis, calculate pH, return concentrations, etc. Can me make use of the https://github.com/IUPAC/MInChI, or infer data from CAS (requires access token from CAS) -
ElectrolyteComponentDescriptorDescribes a component in the electrolye, infer molar masses, plot molecules with provided inchi, etc -
ElectrodeDescriptor
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