Commit Graph

12 Commits

Author SHA1 Message Date
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
Paolo Tosco
f7c888844d moved test.h from RDBoost to RDGeneral for consistency with export.h (#2074) 2018-10-11 17:35:23 -04:00
Greg Landrum
2738c35178 Fixes #1903 (#1971)
* Fixes #1903

* update SWIG bindings too
2018-07-25 09:14:17 +02:00
Brian Kelley
5df4496696 Fix embarassing bug, check the counter each iteration not just after searching (#1939) 2018-06-29 09:02:34 -07:00
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
108d84ab1e Switch from boost::thread to std::thread (#1745)
* boost::thread mostly gone... still need to get rid of once
everything compiles

* replace boost::call_once

* remove link-time dependency on boost::thread

* first pass at using async

* switch to using async everywhere
2018-02-22 03:43:07 +01:00
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
Brian Kelley
1bef493512 Dev/substructlibrary docs (#1620)
* Adds substruct library documentation

* Adds testing of (fixed) documentation code

* Fixes typos and emphasizes the speed of trusted smiles

* Removes colons from parameters in docstrings, was causing warnings
2017-11-27 19:34:18 +00:00
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
Brian Kelley
90e9fd3459 Removes trailing spaces after \ to fix windows compilation errors (#1516) 2017-08-06 16:38:15 -04:00
Brian Kelley
d8722b1c64 First entry of the SubstructLibrary module (#1493)
* First entry of the SubstructLibrary module

* Switch to shared_ptrs for memory safety

* run clang-format and add a test

* only build when threadsafe_sss is enabled, only test when test_multithreaded is enabled

* Adds PRECONDITION

* Adds exceptions for out of range errors

* Changes getQueryBits to makeQueryBits for clarity

* Adds API point to add Binary and Smiles directly

* Replaces 0 with NULL for clarity.

* Removes debugging code.

* Makes endIdx non-inclusive

* Adds substruct searching options

* Adds preconditions

* Small documentation cleanup and removes a line of code.

* Add DataStructs library dependency

* Actually uses passed in parameters

* Adds TrustedSmiles/Binary inputs

* Adds more api testing options/trusted smiles and binary inputs

* Finalizes API adds docs and doctests

* Minor copyright fixes and such
2017-07-19 10:39:42 +02:00