Commit Graph

2 Commits

Author SHA1 Message Date
Hussein Faara
fb6219c77e MolEnumerator: use repeat counts for SRUs when present #6429 (#6938)
* MolEnumerator: use repeat counts for SRUs when present #6429

This fixes the reported bug by parsing the SRU label to infer the rnage
of allowed repetitions.

* fix build failure from wrong field initialization order

* fix build error from -Werror=sign-compare

* add tests for molblock
2023-11-28 06:52:37 +01:00
Greg Landrum
22da97b836 Add support for SRUs to MolEnumerator (#4563)
* preliminary first pass at SRU enumeration

* handle HH

* working
plus add a missing file... <doh!>

* passes basic tests for enumeration of multiple non-overlapping SRUs

* more SRU testing

* explore combining the SRU enumeration with enumerate()

* first step towards RepeatUnit in the python interface

* first pass at directly connected SRUs

* Fixes #4561

* make sure we don't try to enumeration SRU + LINKNODE
update python docs

* exception for ladders

* get a bit smarter about rejecting linknode enumerations

* turns out we actually *can* do ladders pretty easily

* update java wrappers

* make sure we can input from CXSMILES too

* some cleanup/documentation

* some refactoring

* response to review
2021-09-28 16:37:39 +02:00