vibesketch.document.multiple_groups

CTfile multiple groups: explicit copies, parent atoms and multiplier.

MDL CTfile Formats (December 1999), pp. 2-15/16 requires every copy in the atom list. KET draws the parent once. Nested repeats expand inside out; atom and bond stereo are retained. Crossing groups without a nesting order are not guessed.

Functions

collapse_multiple_groups(mol)	Verify each outer parent by stereo-aware, mapped-graph re-expansion.
expand_multiple_groups(mol)	Expand inner repeats before outer ones; retain atom and bond stereo.

Exceptions

MultipleGroupRefused

The bracket cannot be faithfully expressed as a CTfile multiple group.

exception vibesketch.document.multiple_groups.MultipleGroupRefused

Bases: ValueError

The bracket cannot be faithfully expressed as a CTfile multiple group.

vibesketch.document.multiple_groups.expand_multiple_groups(mol)

Expand inner repeats before outer ones; retain atom and bond stereo.

Parameters:

mol (Any)

Return type:

Any

vibesketch.document.multiple_groups.collapse_multiple_groups(mol)

Verify each outer parent by stereo-aware, mapped-graph re-expansion.

Parameters:

mol (Any)

Return type:

Any