Commit Graph

6 Commits

Author SHA1 Message Date
Eisuke Kawashima
75f03412ef Modernize deprecated header inclusion (#3137) 2020-05-04 10:40:57 +02:00
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
ec366c1ab7 Dev/pvs studio cleanups2 (#2877)
* a round of cleanups courtesy of PVS studio

* add a test to make sure that a warning is a false alarm

* bug fix

* Fix a UFF bug

* more PVS studio cleanups

* next round of PVS studio cleanups

* completely remove the chances for that bug

* changes in response to review

* add an additional test
+ a bit of reformatting that snuck in
2020-01-22 15:10:58 +01:00
Matt Swain
407058ab06 Fix MolHash compile with VS2015 - fixes #2752 (#2824) 2019-12-04 14:24:03 +01:00
Greg Landrum
7a266277fb A few MolHash fixes (#2699)
* do not remove multiple bonds that aren neither conjugated nor to heteroatoms

* unflag aromatic bonds

* remove bond stereo too

* call assignStereochemistry after the tautomer normalizations
2019-10-11 06:26:02 -04:00
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