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', analysis: 'dict[str, Any] | None'=None, descriptors: 'dict[str, Any] | None'=None, stereo: 'dict[str, Any] | None'=None, highlights: 'list[dict[str, Any]]'=<factory>, abbreviations: 'list[str]' = <factory>, nanostructure: 'dict[str, Any] | None'=None, warnings: 'list[str]' = <factory>)[source]

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.

analysis: dict[str, Any] | None = None

Mass percent per element and the “Anal. Calcd for” line (vibesketch.chem.analysis).

descriptors: dict[str, Any] | None = None

logP, molar refractivity, TPSA, donors, acceptors, counts.

Type:

Calculated estimates

stereo: dict[str, Any] | None = None

CIP descriptors, undefined stereo and enhanced-stereo groups (vibesketch.chem.cip).

highlights: list[dict[str, Any]]

{"colour", "atoms": ["C2", ...]} per highlight.

Type:

Atoms marked in colour

abbreviations: list[str]

Abbreviations drawn contracted in it, such as ["Boc", "Ph"].

nanostructure: dict[str, Any] | None = None

A generated nanostructure’s key, description and size (see document.nanostructures).

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

dict[str, Any]

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

One report per species, in document order.

Parameters:
Return type:

list[SpeciesReport]