Commit Graph

6 Commits

Author SHA1 Message Date
Eisuke Kawashima
013ba4f21d Run clang-tidy (modernize-use-override) (#4251) 2021-07-01 05:18:56 +02:00
Eisuke Kawashima
48f4f3ee82 Run clang-tidy (modernize-pass-by-value) (#4224) 2021-06-14 06:57:08 +02:00
Paolo Tosco
7d0d7df5f0 Fixes a number of issues flagged by clang (#3498)
* - fixes a number of issues flagged by clang

* - removed commented line
2020-10-15 15:03:34 +02:00
Greg Landrum
53a1382206 Fixes #3388 (#3389)
* Fixes #3388

* add a test for numradicals too
2020-09-04 12:38:25 -04:00
Greg Landrum
daf78eb62c add test for #3325 (#3331) 2020-08-10 13:17:41 -04:00
Greg Landrum
b55376f284 Adds more options to adjustQueryProperties (#3235)
* add documentation

* backup

* first pass at 5-rings working

* add a static method to initialize an empty parameter object

* expose static method to python

* additional testing

* support the single bond adjustments

* cleanup

* preserve the symbol used in the query from a CTAB

* support the way the MDL code adjusts five-ring aromaticity in query rings

* in-code documentation

* while we're at it, cleanup the way Q and A atoms are handled in the v3k parser

* changes in response to review

* make this C++14 again.

* change in response to review
2020-06-22 09:17:50 -04:00