Commit Graph

9 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
5712176605 Implement the two deprecations that were planned for the 2020.09 release cycle (#3047)
* Deprecation: planned removal of .message() and .getMessage() methods

* Deprecation: planned removal of old MolHash code

* document deprecations

* output the diffs when the psql tests fail

* remove .message() from SWIG wrappers

note that the KeyError doesn't work properly. We should clean up the the exceptions here anyway

* typo
2020-04-01 14:30:07 +02:00
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
Greg Landrum
f35e04403a replace the usage of rdk_auto_ptr with std::unique_ptr (#1752)
That is what was being used for modern c++ anyway
2018-02-14 19:49:47 -05:00
Greg Landrum
f595f891f6 rename rdk_unique_ptr to rdk_auto_ptr
add C++11 compatibility
2016-02-13 14:58:35 +01:00
Greg Landrum
fd70687cae at this point everything builds and all tests pass 2016-02-13 08:25:25 +01:00
Greg Landrum
e08e0d16d8 first pass, using google style 2015-11-14 14:58:11 +01:00
Brian Kelley
403a3d6b7c Suppresses Boost warnings 2015-10-18 13:41:03 -04:00
Greg Landrum
f38204252a Add initial version of molecule hashing 2015-02-17 04:03:48 +01:00