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

---------

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

2024-02-28 17:05:53 +01:00

14 KiB

Raw Blame History

View Raw