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Release_2021_03
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37 Commits

Author SHA1 Message Date
Greg Landrum
56e498e02f Fixes #3944 (#4049) 2021-05-12 08:45:11 +02:00
Ric
66a38d3751 Address build warnings (#3082) 
* do not throw in desctructor

* remove unused var; reserve

* provide operator= for DiscreteValueVect

* provide operator= for SparseIntVect

* remove unknown 'omp' #pragmas; refactor loop

* remove unused var

* remove unused variables

* give EmbeddedAtom a default constructor & early exit on self assignç

* handle unused vars/args

* catch exception by ref

* address unused args

* fix signed type comparison; refactor extra checks

* remove unused variable

* suppress switch fallthtough warning

* handle signed type comparison

* handle signed type comparison

* potentially uninitialized vars

* fix abs() of bool

* unused vars in catch statements

* remove unused variables

* python::list returns will be copied

* give ValidationMethod constructor & virtual destructor

* remove extra semicolon
 2020-04-17 14:40:15 +02:00
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
Eisuke Kawashima
5cd27a242f Fix typo (#2862) 
* Fix typo

* Reflect the comments

* Fix more typos
 2019-12-31 06:43:27 +01:00
Greg Landrum
ec31bea97b clang-tidy-7 pass (#2408) 2019-04-16 12:05:47 -04:00
Brian Kelley
373a89021e Change boost int types to std types (#2233) 2019-01-22 17:45:03 +01:00
Greg Landrum
2738c35178 Fixes #1903 (#1971) 
* Fixes #1903

* update SWIG bindings too
 2018-07-25 09:14:17 +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
c0f9be86c8 Get things building with gcc4.4 on centos6 
* Fixes exposing shared_ptr<const T> to python

* remove some of the pragmas for pre 4.5 versions of gcc

* get things working with centos6 and gcc4.4
 2016-04-17 11:48:35 -04:00
Greg Landrum
e08e0d16d8 first pass, using google style 2015-11-14 14:58:11 +01:00
Greg Landrum
80bb809b31 back out one of those changes 2015-11-14 14:13:36 +01:00
Greg Landrum
2a75463959 get rid of some more warnings 2015-11-14 09:21:05 +01:00
Greg Landrum
9b437d0099 switch off pragmas for gcc<4.2 2015-11-14 08:53:50 +01:00
Brian Kelley
62e41756d4 Ignore type-limits for template class 2015-10-18 21:15:13 -04:00
Brian Kelley
0dcdc46a44 Fixes more unused parameters 2015-10-18 15:13:17 -04:00
Brian Kelley
6ebbeb3bd3 Major conversion of std::string API to const std::string & 2015-09-25 15:15:59 -04:00
Riccardo Vianello
e6a1327822 Code/RDBoost/Exceptions.h moved to Code/RDGeneral 2015-03-16 21:40:40 +01:00
Greg Landrum
879efa3be3 add support for integer arithmatic ops on SparseIntVects. operator+ et al. do not yet work from python 2013-08-26 06:51:13 +02:00
Greg Landrum
72efd4a58b support a somewhat more consistent API for size/value info across the data types; 
add DataStructs.ConvertToNumpyArray function;
 2012-12-03 08:41:53 +00:00
Greg Landrum
cc45e65939 further clang cleanups 2011-05-27 03:29:56 +00:00
Greg Landrum
5f85129f22 initial support for clang 
this is minor build-system variations and some code cleanup
the python wrapper still needs cleanup and 
the sln stuff doesn't work at all under clang due to weirdness with boost::regex
 2011-05-25 19:40:31 +00:00
Greg Landrum
651edcd751 fix and tests issue 3295215 2011-04-30 03:15:46 +00:00
Greg Landrum
f3fbef45c5 update copyright statements 2010-09-26 17:04:37 +00:00
Greg Landrum
423433a3e4 support Tversky similarity for SparseIntVects 2009-06-18 14:37:03 +00:00
Greg Landrum
5e15f07dee optimization 2008-12-11 16:11:24 +00:00
Greg Landrum
299689095a operator== and operator!= should be const; support unsigned SparseIntVects as well 2008-07-28 03:40:30 +00:00
Greg Landrum
029e08d6b4 merge in the changes from the 64 bit port branch r703:717 2008-06-11 05:01:17 +00:00
Greg Landrum
a6c1a64d1a remove some compiler warnings 
rearrange the argument ordering for the Dice similarity stuff so 
that it can be invoked the same as the other similarity metrics.
 2008-04-24 19:03:34 +00:00
Greg Landrum
213c2323bd add returnDistances support to the SparseIntVects too 2008-04-24 12:06:29 +00:00
Greg Landrum
2fdfc3b9e4 - speed up Dice similarity between SparseIntVects (a lot) 
- add bulk Dice similarity for SIVs to wrapper
- speed up bulk Dice similarity for bit vects
- test a bit more
 2008-04-15 05:19:48 +00:00
Greg Landrum
7402b6639f two more small cleanups 2008-02-16 07:24:46 +00:00
Greg Landrum
1d248607c1 GraphMol/Descriptors: 
- fix a boundary condition problem
 - clean up some compiler warnings
 - translate exceptions
 2007-10-11 16:49:55 +00:00
Greg Landrum
93834a90bd remove support for the useAbs function; 
add bounds support on the dice metric
 2007-10-05 15:35:11 +00:00
Greg Landrum
0ab0653c18 move DiceSimilarity code into c++ 2007-10-04 03:34:06 +00:00
Greg Landrum
67f7dab587 fix a problem with __len__ in python (can't do it if we return a Long); 
wrap GetLength() instead;
add getNonzeroElements()
 2007-09-28 03:45:03 +00:00
Greg Landrum
7726cb9d8a getting close to right here; still needs windows testing 2007-09-23 06:54:37 +00:00
Greg Landrum
1fa8cd321b add SparseIntVect in both c++ and Python 
This still needs windows testing.
 2007-09-22 18:49:37 +00:00