Commit Graph

20 Commits

Author SHA1 Message Date
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
Paolo Tosco
c6503e9f8e Use query molecule rather than ambiguous SMARTS for MCS matching (#2759)
* - MatchFusedRings does not imply CompleteRingsOnly anymore

* - use a more specific query molecule rather than an ambiguous SMARTS string in MCSResult

* - changes in response to review
2019-12-16 04:57:54 +01:00
Greg Landrum
dd21db1b06 Integrate Unique Ring Families from RingDecomposerLib (#2558)
* add the ring decomposer lib (temporarily?)

* simplify makefile

* very basics work

* backup

* 	basics working

* builds and basic tests pass

* get this building again

* expose the ring families

* add tests on the python side

* make the pywrapper for this optional

* remove some extra bits

* cleanup

* switch to using RDL as an external project

* make sure this still works if we do not use the URF code

* remove BUILD_ALWAYS

* fix linkage of Java wrapper and cartridge (hopefully)

* fix cmake for wrappers (hopefully)

* forgot a semicolon

* try to force URF lib to build first

* improve memory management and interface

* fix dependency specifier

* make pointer initialization explicit

This may not be necessary, but it feels safer.

* not pleasing and needs to be cleaned up
but it builds

* not pleasing and needs to be cleaned up
but it builds

* cleanup in preparation for merging

* cleanup in preparation for merging

* switch to rareylab repo

* fix updated copyright date

* Fix updated copyright date

* switch to a specific library tag

Co-Authored-By: Florian Flachsenberg <flachsenberg@zbh.uni-hamburg.de>

* change in response to review
2019-07-30 06:41:55 -04:00
Greg Landrum
f6ced134f0 a number of other small changes from manually reviewing the PR 2017-04-22 17:24:57 +02:00
Greg Landrum
915cf08faa run clang-format with c++-11 style over that 2017-04-22 17:19:10 +02:00
Greg Landrum
7c0bb0b743 clang-tidy output 2017-04-22 17:09:24 +02:00
kelley
5dbec2fe85 Adds rdcasts where appropriate 2015-11-29 17:52:27 -05:00
Greg Landrum
e08e0d16d8 first pass, using google style 2015-11-14 14:58:11 +01:00
Greg Landrum
18e251dda6 remove more extraneous preconditions 2013-12-02 04:15:43 +01:00
Greg Landrum
f5eb640766 fix and test Issue3549146 2012-07-26 14:34:35 +00:00
Greg Landrum
9d039aaaf5 make the "not initialized" error message moderately more informative 2012-05-24 05:56:08 +00:00
Greg Landrum
f3fbef45c5 update copyright statements 2010-09-26 17:04:37 +00:00
Greg Landrum
023f7b4f0f Merge changes from the iterative chirality branch:
https://rdkit.svn.sourceforge.net/svnroot/rdkit/branches/IterativeChirality_20Aug2008
into the trunk.
This covers revs 798-828.

Dependent chirality should now be correctly handled, but the
handling of ring stereochemistry, i.e. things like:
C[C@H]1CC[C@H](C)CC1
is still not 100% correct.
2008-09-19 09:40:15 +00:00
Greg Landrum
0e841e65b9 oops 2008-09-04 15:54:02 +00:00
Greg Landrum
4702ed3e20 partial fixes (not thoroughly tested, needing more cleanup) for bug 2091839; this mainly has to do with fixing the treatment of radicals 2008-09-04 13:02:07 +00:00
Greg Landrum
ac5a7d72c7 these are no longer needed 2008-07-07 06:36:34 +00:00
Greg Landrum
ceec61a3a3 fix and test sf.net issue 1968608 2008-05-22 05:53:00 +00:00
Greg Landrum
98b90f2ae9 - fix sf.net issue 1836223: "r" misinterpreted in SMARTS queries
http://sourceforge.net/tracker/index.php?func=detail&aid=1836223&group_id=160139&atid=814650

- some general code cleanups in the query handling 
  (needs to be tested on windows)
2008-01-15 06:43:09 +00:00
Greg Landrum
5d03333c22 setup svn keywords (should have done this before import... grn) 2006-05-06 22:54:39 +00:00
Greg Landrum
75a79b6327 initial import 2006-05-06 22:20:08 +00:00