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
Paolo Tosco
864fdab349
- MatchFusedRings does not imply CompleteRingsOnly anymore ( #2748 )
2019-11-29 13:35:39 +01:00
Paolo Tosco
ab021aa960
Add consideration of ring fusion to the MCS algorithm ( #2731 )
...
* - Adds consideration of ring fusion to the MCS algorithm
* - removed some commented out lines
2019-10-25 04:35:10 +02:00
Paolo Tosco
589c98c3af
Fixes #2714 (The MCS smartsString may still be ambiguous) ( #2715 )
...
* - fixes #2714 (The MCS smartsString may still be ambiguous)
* documentation update
2019-10-17 11:19:37 +02:00
Steve Roughley
710bdfa60b
Added AtomComparator.AtomCompareAnyHeavyAtom and test cases to FMCS code ( #2656 )
...
* Added AtomComparator.AtomCompareAnyHeavyAtom and test cases to FMCS code
* Added AtomComparator.AtomCompareAnyHeavyAtom
* Added AtomComparator.AtomCompareAnyHeavyAtom - fixed test typo
* Added AtomComparator.AtomCompareAnyHeavyAtom and test cases to FMCS code (2)
* Added AtomComparator.AtomCompareAnyHeavyAtom - fixed test cases
* Added AtomComparator.AtomCompareAnyHeavyAtom and test cases
* Update Code/GraphMol/FMCS/FMCS.cpp
Co-Authored-By: Greg Landrum <greg.landrum@gmail.com >
* Reverted tabs to 4 spaces
* Update FMCS.cpp
2019-10-03 17:19:22 +02:00
Paolo Tosco
22b0540cdd
Fixes #2662 and #2663 ( #2665 )
...
* - fixes #2663 (The C++ MCS code generates ambiguous SMARTS strings)
* - fixes #2662 (C++ MCS code returns a null MCS between
methylcyclopentane and methylcyclohexane)
2019-10-01 16:25:46 +02:00
Greg Landrum
4db0bade46
Fixes $945
...
Fixes #2420
Tests updated to reflect changes.
The existing CompleteRingsOnly code wasn't actually guaranteeing CompleteRingsOnly at all, it was just causing #2420 .
The updated code actually makes sure that bonds that were ring bonds in one of the queries are ring bonds in the final MCS.
This is done via a relatively simple DFS.
2019-04-24 14:30:38 +02:00
Greg Landrum
50d2328251
Fixes #2034 ( #2035 )
...
* Fixes #2034
* update release notes to describe that
2018-09-17 06:50:54 +02:00
Paolo Tosco
c08ea49bda
- enable building DLLs on Windows ( #1861 )
...
* - enable building DLLs on Windows
* - export.h and test.h are now auto-generated by CMake
2018-05-16 08:42:41 +02:00
Greg Landrum
7c0bb0b743
clang-tidy output
2017-04-22 17:09:24 +02:00
Greg Landrum
4001b2ba0e
Add the option to match formal charges to FMCS ( #1311 )
...
* very basics of charge checking in
* add the new parameters to the python wrapper. more testing please
* Additional testing.
* update which unittest methods are used
2017-02-28 08:49:28 -05:00
gedeck
e9af48ffd7
Issue1071/yapf ( #1078 )
...
* Issue #1071 : add yapf configuration file
* yapf formatting of Code directory
* yapf formatting of Contrib directory
* yapf formatting of Data directory
* yapf formatting of Docs directory
* yapf formatting of External directory
* yapf formatting of Projects directory
* yapf formatting of Regress directory
* yapf formatting of Scripts directory
* yapf formatting of Web directory
* yapf formatting of rdkit directory
2016-09-23 04:58:46 +02:00
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
e6414e772a
release the GIL before MCS
2015-08-28 15:59:33 +02:00
Greg Landrum
56d1e78b3b
cleanup the python->C++ call; add support for the seed argument; add a test for the seed argument
2015-08-25 14:40:24 +02:00
Alexander Savelyev
b0177a4ea1
restore java and python wrappers. New parameter (matchChiralTag) was added. New function findFMCS_P() receives json parameters
2015-04-10 16:24:58 +03:00
Alexander Savelyev
c6be709dad
fix fmcs comparator functions
2015-03-30 18:26:48 +03:00
Greg Landrum
7cb35fd5a4
Fixes #397
2014-12-09 06:39:33 +01:00
Greg Landrum
1d48ff888f
get the windows build working again
2014-09-30 04:20:27 +01:00
Greg Landrum
0480778575
add some docs
2014-08-24 07:01:41 +02:00
Greg Landrum
a02b7227f3
support the matchValences argument from python
2014-08-09 07:12:46 +02:00
Greg Landrum
7a2687e0c1
reformat code
2014-07-22 03:34:19 +02:00
Greg Landrum
1f53093b41
add a test for any atom matches
2014-07-07 12:41:21 +02:00
Greg Landrum
0ddfa00147
update to assertEqual (no reason to dig the python3 hole any deeper
2014-07-01 06:20:21 +02:00
Greg Landrum
f4da8d91d8
support completeRingsOnly and ringMatchesRingOnly from Python
2014-07-01 06:19:40 +02:00
Greg Landrum
c9b91cd744
code formatting changes (indentation and untabify)
2014-07-01 05:48:51 +02:00
Greg Landrum
d5bb6b2d70
add isotope match test
2014-06-12 02:07:58 -04:00
Greg Landrum
c67b71a4f6
stop matching SMARTS
2014-06-11 11:42:00 -04:00
Greg Landrum
189de60e45
get build working on the mac and python tests running
2014-06-11 11:04:54 -04:00
Greg Landrum
ae0388cfba
start to support atom and bond comparators
2014-06-09 23:43:44 +02:00
Greg Landrum
c6deb3f492
add some real python tests
2014-06-09 22:58:21 +02:00
Greg Landrum
2e76e787ff
start supporting arguments to FindMCS
2014-04-07 11:17:19 +02:00
Greg Landrum
deb3f65976
very crude first pass
2014-04-07 10:20:34 +02:00
Greg Landrum
183f1c8e5b
add stubs for python wrapper
2014-04-07 09:56:52 +02:00
