Greg Landrum 42eed2605d Add CXSMILES support for bond wedging and wiggly bonds (#5575) ...

* initial support for wiggly and wedged bonds in cxsmiles
add CX_ALL_BUT_COORDS convenience option to CXSMILES writer

* move ClearSingleBondDirFlags to MolOps

* do a better job of handling the wiggly bonds

* mark 3D conformers from CXSMILES

* remove some extraneous printing

* test wD as well

* remove non-applicable test

* basic tests (not passing) for parsing t/c/ctu

* remove test for unimplemented feature

* changes in response to review

* changes in response to review

check for attempt to set the wedging more than once
testing for invalid w blocks
fix a bad comment

2022-09-24 05:44:01 +02:00

116 KiB

Raw Blame History

View Raw