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
Brian Kelley
47264fe727
Allow Java to see RGroup labels in the std::map wrapper. ( #2681 )
2019-10-03 16:52:01 +02:00
Greg Landrum
ef732e721f
Fixes #1695 ( #1696 )
2017-12-21 08:43:21 -05:00
Greg Landrum
1efa8e696e
another clang-format run
2017-10-12 06:42:15 +02:00
Greg Landrum
f94e277856
another pass of clang modernize
2017-10-12 06:35:51 +02:00
Greg Landrum
25ac7904e8
remove setters and getters for RGroupDecompositionParameters data members ( #1554 )
2017-09-12 17:44:37 +02:00
Brian Kelley
58ede0f81b
Dev/rgroup decomp freefunction ( #1557 )
...
* Adds RGroupDecomp free function and python wrapper
* Fixes subtle bug, adds new RGroupDecomp API
* Updates results for the subtle bug fix. Verified results were correct.
* Removes smilesCaching.
* Changes RGroupDecompose ordering, adds docstrings and more tests
2017-09-12 17:41:21 +02:00
Greg Landrum
5a06022704
R group improvements ( #1552 )
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* Fixes #1550
* might as well update properties on the r groups too
* add option to remove Hs from sidechains;
expose a few more parameters to python;
expose ctor with parameter object to python
2017-09-08 07:49:05 -04:00
Greg Landrum
62150f7d80
Squashed commit of the following:
...
commit 7f7b5268a62eecd260027e0918abbdf62b100034
Merge: 90e9fd36dd173dgreg.landrum@gmail.com >
Date: Tue Aug 8 01:19:15 2017 +0200
merge back to master
commit 6dd173dec645a94bde11ad49fustigator@gmail.com >
Date: Thu Aug 3 07:54:26 2017 -0400
Merge pull request #8 from greglandrum/dev/rgroup-decomposition
support using generic iterators in ctor;
commit e11ad49068greg.landrum@gmail.com >
Date: Tue Aug 1 06:29:52 2017 +0200
move notebooks to docs
commit 606c03c28fgreg.landrum@gmail.com >
Date: Thu Jul 27 05:13:13 2017 +0200
support using generic iterators in ctor;
general comment: this is a useful pattern that we could use elsewhere
commit 45a94bd663brian.kelley@novartis.com >
Date: Wed Jul 26 13:30:23 2017 -0400
Updates notebooks
commit 8f78ba97d3brian.kelley@novartis.com >
Date: Wed Jul 26 09:00:42 2017 -0400
Updates notebooks
commit 44728803aed67409d4d0b00dfustigator@gmail.com >
Date: Wed Jul 26 08:53:11 2017 -0400
Merge pull request #7 from greglandrum/dev/rgroup-decomposition
clean up a couple leaks and some compiler warnings
commit 4d0b00dd2egreg.landrum@gmail.com >
Date: Wed Jul 26 07:47:56 2017 +0200
clean up a couple leaks and some compiler warnings
commit d67409da0cbrian.kelley@novartis.com >
Date: Tue Jul 25 11:43:14 2017 -0400
Makes the scoring system more sane
commit 1b5181dc2fbrian.kelley@novartis.com >
Date: Tue Jul 25 10:55:33 2017 -0400
Finalizes enums
commit 7e9ee61556brian.kelley@novartis.com >
Date: Tue Jul 25 10:55:18 2017 -0400
Fixes constructor botched in the last commit
commit aed2a201bfbrian.kelley@novartis.com >
Date: Mon Jul 24 18:22:42 2017 -0400
Cleans up some code
commit 95e82a1398brian.kelley@novartis.com >
Date: Mon Jul 24 18:14:31 2017 -0400
Removes unused variable
commit 0b1ed09316brian.kelley@novartis.com >
Date: Mon Jul 24 18:14:23 2017 -0400
Slight optimization by combining two loops
commit ed3340a516brian.kelley@novartis.com >
Date: Mon Jul 24 13:53:06 2017 -0400
Fixes post increments in for loops
commit 25b1678a58brian.kelley@novartis.com >
Date: Mon Jul 24 13:52:53 2017 -0400
Fixes memory leak and doesn’t call SmartsToMol twice
commit 86c8c42688brian.kelley@novartis.com >
Date: Mon Jul 24 13:52:32 2017 -0400
Adds header guards
commit b043e38d3abrian.kelley@novartis.com >
Date: Mon Jul 24 13:52:25 2017 -0400
Removes unused variable
commit 631aa77153brian.kelley@novartis.com >
Date: Tue Jul 11 08:10:39 2017 -0400
Fixes typo in filename
commit d6e0dc753abrian.kelley@novartis.com >
Date: Mon Jul 10 14:48:04 2017 -0400
Fixes c++11 style enums
commit b9a31eae9abrian.kelley@novartis.com >
Date: Mon Jul 10 14:00:04 2017 -0400
Adds RGroupDecomposition attempt
2017-08-08 01:23:49 +02:00
