3 Commits

Author SHA1 Message Date
Greg Landrum
4bbbc6611d Add a CXSMILES option to the MolHash (#5058)
* Nonchiral atoms should be removed from StereoGroups

This fixes a bug where atoms which have no chirality were left in StereoGroups

In order to make this work, ROMol::setStereoGroups() needed to be made public.
That shouldn't be a problem since it doesn't change connectivity.

* support CXSmiles extensions in the hashes

* initial tests for that

* some cleanup

* copyright header cleanup

* minor refactoring

* call out the changes in the release notes

* extension and more testing

* add python wrappers
2022-03-03 16:00:38 +01:00
Greg Landrum
d41752d558 run clang-tidy with readability-braces-around-statements (#2899)
* run clang-tidy with readability-braces-around-statements
clang-format the results
clean up all the parts that clang-tidy-8 broke

* fix problem on windows
2020-01-25 14:19:32 +01:00
Greg Landrum
5dfd67a22a Add new mol hashing code (#2636)
* copy in, get building, add some basic tests

* complete the testing
Except for regiosiomers, which do not work

* regioisomers work now

* backup commit; things work

* remove last of NM macros from hashfunctions.cpp

* remove last of NM macros from hashfunctions.cpp

* remove dependency on the abstraction layer

* typo

* start using namespaces
clang-format

* switch to using enums for the HashFunctions and StripTypes

* Add initial python wrapper (and tests)

* move the new hashing code to the MolHash library

still may want to revise the naming of this

* Setup deprecation of the older hashing code

* better release notes text

* change in response to review
2019-09-24 07:55:21 -04:00