Greg Landrum 52f73e4be0 Add support for Beilstein generics when doing substructure queries (#4673) ...

* backup commit
This is mabye heading in the right direction and at least passes the basic tests which are there.

* some progress

* more tests and refactoring

* additional aliases
add carboaryl

* add CYC and ACY

* add ABC

* add AHC

* CBC and AOX

* add CHC and HAR

* add CXX

* cleanup: remove a bunch of nullptrs

* initial tagging support

* remove atom labels/sgroups after using them

* docs

* start handing writing

NOTE: this does not currently work: the generic code needs to move out of SubstructSearch

* move the generic groups to their own library

Signed-off-by: greg landrum <greg.landrum@gmail.com>

* make sure the generic groups end up in ctabs

* add forgotten CMakeLists.txt

* fix includes

* expose this stuff to Python

* CYC needs to initialize rings

* renaming

* add docs

* change in response to review

2021-12-01 06:01:53 +01:00

23 KiB

Raw Blame History

View Raw