2 Commits

Author SHA1 Message Date
Greg Landrum
3aab2653cd Fixes #9068: raise a ValueError when trying to set properties with empty names (#9085)
* Fixes #9068

* fix a problem with empty labels in s-group parsing

* fix empty column names in smiles suppliers

* add the check to setPODVal()

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Co-authored-by: = <=>
2026-02-09 05:58:25 +01:00
Greg Landrum
01ec60a856 Fixes #7078 (#7155)
* add MolOps::expandAttachmentPoints, along with tests

* support expandAttachmentPoints in the mol file parser

* switch the v2 stuff in the guts of the reaction parser

* add collapseAttachmentPoints()
add addAsQueries option to expandAttachmentPoints()

lots of testing

* an edge case and some cleanup

* add python wrapper for those two functions

* Update Code/GraphMol/FileParsers/FileParsers.h

Co-authored-by: Ric <ricrogz@users.noreply.github.com>

* changes in response to review

- support addCoords in expandAttachmentPoints()
- support the new attachment point stuff to/from CXSMILES
- add MolOps::details::addExplicitAttachmentPoint() and MolOps::details::isAttachmentPoint() utility functions

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Co-authored-by: Ric <ricrogz@users.noreply.github.com>
2024-02-28 17:05:53 +01:00