3 Commits

Author SHA1 Message Date
Greg Landrum
8ea8ec5e3f Fixes #7983 (#8342)
* Fixes #7983

move the call to cleanupAtropisomerStereoGroups() into assignStereochemistry()

* Additional tests from @susanhleung in #8323

* more testing

* changes in response to review

* changes for review
2025-03-20 07:40:33 +01:00
Greg Landrum
6bede685e0 Support atropisomers in the conformer generator (#7098)
* change a define to a "using"

* basic atropiosomer support for confgen

currently only supports bonds with two exo substituents on each end

* support systems with two exo bonds

* cleanup

* add test for #7109

Fixes #7109

* clean the tests up a bit
2024-02-06 15:48:25 +01:00
tadhurst-cdd
d5d4d194ec atropisomer handling added (#6903)
* atropisomer handling added

* fixed non-used variables,  linking directives

* BOOST LIB start/stop fixes, linking fix

* Fixes for RDKIT CI errors

* minimalLib fix

* changed vector<enum> for java builds

* check for extra chars in CIP labeling

* removed wrong deprecated message

* fix ostrstream output error?

* restored _ChiralAtomRank to lowercase first letter

* changes for merged master

* Fixed catch label for new Catch package

* update expected psql results

* get swig wrappers building

* restore MolFileStereochem to FileParsers

* fix java wrapper for reapplyMolBlockWedging

* some suggestions

* move a couple functions out of Bond

* Merge branch 'master' into pr/atropisomers2

* merged master

* Renamed setStereoanyFromSquiggleBond

* atropisomers in cdxml, rationalize atrop wedging, stereoGroups in drawMol

* fix for CI build

* attempt to fix java build in CI

* attempt to fix java build in CI #2

* New routine to remove non-explicit  3D-geneated chirality

* changed to use pair for atrop atoms and related bonds

* Changes as per PR reviews

* PR review respnses

* PR review reponse - more

* Fix merge from master

* fixing java ci after merge

* Updated the help doc for atripisomers

* update the atropisomer docs

* improve the images

* add the source CXSMILES

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Co-authored-by: greg landrum <greg.landrum@gmail.com>
2023-12-22 04:58:18 +01:00