vibesketch.chem.report

What the properties panel shows for each species of a document.

Functions

report(document, *[, names])

One report per species, in document order.

Classes

SpeciesReport(id, label, smiles, inchikey, ...)

class vibesketch.chem.report.SpeciesReport(id: 'str', label: 'str | None', smiles: 'str | None', inchikey: 'str | None', inchi: 'str | None', formula: 'str | None', average_mass: 'float | None', monoisotopic_mass: 'float | None', charge: 'int', multiplicity: 'int', name: 'dict[str, Any] | None', warnings: 'list[str]' = <factory>)

Bases: object

Parameters:
id: str
label: str | None
smiles: str | None
inchikey: str | None
inchi: str | None
formula: str | None
average_mass: float | None
monoisotopic_mass: float | None
charge: int
multiplicity: int
name: dict[str, Any] | None

The checked name (see vibesketch.naming), or None if not asked for.

warnings: list[str]
to_dict()
Return type:

dict[str, Any]

vibesketch.chem.report.report(document, *, names=True)

One report per species, in document order.

Parameters:
Return type:

list[SpeciesReport]