vibesketch.document.enumeration¶
Finite, exhaustive R-group enumeration, preserving the generic drawing.
Occurrence and RestH follow MDL CTfile Formats (December 1999), pp. 2-12, 10-26: https://mdli.com/downloads/literature/ctfile.pdf. Unfilled sites with RestH off are unrestricted chemistry and cannot be exhaustively enumerated.
Functions
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Append ALL constraint-valid products, or refuse atomically; never truncate. |
Exceptions
The complete enumeration cannot be represented or fits no bounded operation. |
- exception vibesketch.document.enumeration.EnumerationRefused[source]¶
Bases:
ValueErrorThe complete enumeration cannot be represented or fits no bounded operation.
- vibesketch.document.enumeration.enumerate_rgroups(document, core=None)[source]¶
Append ALL constraint-valid products, or refuse atomically; never truncate.
Existing species, cores, definitions, coordinates and jobs remain intact. Products are ordered by chemical identity and deduplicated against existing species. Repeating the operation is idempotent. A divalent site considers both attachment orientations, deduplicated by resulting chemical identity.