8 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
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
Brian Kelley
373a89021e Change boost int types to std types (#2233) 2019-01-22 17:45:03 +01:00
Brian Kelley
bac0318ab4 Fixes #2209 - testEnumeration on 32bit systems (#2226) 2019-01-18 16:21:40 +01:00
Ric
91008ff11d Address compile warnings & trivial improvements (#2097)
* Address compile warnings & trivial improvements

* revert unwanted initializers; use RDUNUSED_PARAM for unused params

* revert fix in testRDFcustom; marked with 'TO DO' comment
2018-10-12 06:39:32 -04:00
Greg Landrum
636a0f6e69 Cleanup a bunch of compiler warnings (#1697)
* remove a bunch of compiler warnings

* remove some more warnings on windows (there are still plenty to go...)
2017-12-22 12:59:52 +01:00
Greg Landrum
bcc9b22e20 switch from <stdint.h> to <boost/cstdint.h> 2016-11-11 15:17:23 +01:00
Brian Kelley
fa89438358 Dev/reaction enumeration (#1111)
* Adds C++ Enumeration Engine to the RDKit

* Adds Sanitization helpers, wrappers and tests

* Clang format

* Remove unused enumerationStateOnly flag

* Fixes docStrings to current API

* Adds doc strings

* Removes RGroupPosition, adds getPosition to EnumerationBase

* Fixes readability.

* Adds EnumerateLibraryBase::reset and getReaction

* Added getReagents method to EnumerateLibrary

* Make the tests have the same naming

* Need to save the initial state for resetting.

* Stupid case-insensitive file systems

* Moves ResetState to EnumerateLibraryBase

* Adds removeNonmatchingReagents helper

* Renames currentPosition to getPosition

* Adds Enumeration Toolkit tutorial

* Fixes Python3 serialization and enumerators

* Verified to run on python2 and 3

* Fixes integer issues on windows

* The number of enumeration should be unsigned.

* Adds deserialization constructor

* Moves boost_serialization to the end

* Deprecates Clone in favor of copy

* Update tests to use copy.copy not Clone

* Move RGROUPS and BBS into an EnumerationTypes namespace

* Make sure old pickles work

* Adds pickle for backwards compatibility

* Moves to uint64_t from size_t for public api

* Whups, accidentally used the binary archiver.

* Commits boost 1.55 serialization

* Makes serialization turnoffable Like Filter Catalog

* Fixes tests when serialization not available.  Adds more enumeration strategy tests

* Fixes a syntax error on some versions of python

* Fixes sanitizeRxn to actually make proper RGroup atoms

* Updates SanitizeRXN python API

* Updates Enumeration API to a parameter class - fixes reagent removal

* Adds a mess of tests

* Change stats to return a string.

* Exposes EvenPairSamplingStrategy Stats to python

* Fixes a crash bug in SanitizeRxn

* Adds better testing of the even pair sampling

* Fixes namespace

* One more try to fix gcc

* Enum classes are c++11 and a microsoft extension.

* Fix typo

* Fixes np.median for python3

* Fixes atom iterators

* Adds virtual tags to derived virtual functions (for clarity)

* Fixes size comparison issues

* Adds doc string

* Small cleanup (has no effect since flags aren’t used)

* fixes crash bug on windows

* get the tests working on windows

* Updates tutorial

* Adds Glare implementation to Contrib
2016-11-05 14:42:52 +01:00