{"push_id":2597241113,"size":24,"distinct_size":24,"ref":"refs/heads/dev/GSOC2018_Generalized_Fingerprints","head":"97d147b3f1f6119dccc87e4fd1fd8d8056efce72","before":"0626136f6671f6d551ccde5569265eab50c92da9","commits":[{"sha":"624698f282273c5a7494e3ec2e571840e2b95143","author":{"name":"Greg Landrum","email":"87aa19f6c7df050ae98e2d94d22281269ad5edf5@gmail.com"},"message":"add control over the coordinate precision to coordgen (#1847)","distinct":true,"url":"https://api.github.com/repos/Boranadas/rdkit/commits/624698f282273c5a7494e3ec2e571840e2b95143"},{"sha":"8cfa694035d2aa5df312474ab2fd8cc687febbab","author":{"name":"Greg Landrum","email":"87aa19f6c7df050ae98e2d94d22281269ad5edf5@gmail.com"},"message":"Add Properties interface to ChemicalReactions (#1848)\n\n* initial pass at pickling reaction properties\r\n\r\n* move more of the property handling functions to props.hpp\r\nWouldn't be bad to rename these at some point.\r\n\r\n* add reaction properties to python wrappers","distinct":true,"url":"https://api.github.com/repos/Boranadas/rdkit/commits/8cfa694035d2aa5df312474ab2fd8cc687febbab"},{"sha":"cdb516aa8812aa138027c9dc5302ed4bbdf3083c","author":{"name":"Brian Kelley","email":"a14ff103ebfe18320fe04163f48378e92a1eff7c@gmail.com"},"message":"RWMol::destroy now calls ROMol::iniMol (#1844)","distinct":true,"url":"https://api.github.com/repos/Boranadas/rdkit/commits/cdb516aa8812aa138027c9dc5302ed4bbdf3083c"},{"sha":"3c3106bd7bcb45e07450155ebf73098d761d5959","author":{"name":"Dan W","email":"8c85f8674e477e7bc2e8d0a5359c219507bf0ec3@gmail.com"},"message":"Allow types.h to be included in applications that use /D_USE_MATH_DEFINES (#1846)\n\n* spelling\r\n\r\n* Allow types.h to be included in applications that set _USE_MATH_DEFINES\r\n\r\nOur application defines _USE_MATH_DEFINES on the visual studio\r\ncompiler command line, so every compilation includes the macro\r\ndefinition. Including types.h (or anything other RDKit header,\r\nbasically) causes compilation to fail with a \"doubly defined\r\nmacro\" error message.\r\n\r\nThis commit defines the macro locally and only if it is not already\r\ndefined","distinct":true,"url":"https://api.github.com/repos/Boranadas/rdkit/commits/3c3106bd7bcb45e07450155ebf73098d761d5959"},{"sha":"adb1f33cd2d55d260ca26e05f32d338a6064f76c","author":{"name":"Greg Landrum","email":"87aa19f6c7df050ae98e2d94d22281269ad5edf5@gmail.com"},"message":"Fixes #1719 (#1853)\n\n* Fixes #1719\r\n\r\n* comment a debugging message back out\r\n\r\n* Fixes #1719\r\n\r\n* some additional tests for #1719","distinct":true,"url":"https://api.github.com/repos/Boranadas/rdkit/commits/adb1f33cd2d55d260ca26e05f32d338a6064f76c"},{"sha":"0959261f37a152fbe958ccbd1e3beeaaac464329","author":{"name":"Greg Landrum","email":"87aa19f6c7df050ae98e2d94d22281269ad5edf5@gmail.com"},"message":"Fixes #1454 (#1838)\n\n* Fixes #1454; still needs a bit more thinking though\r\n\r\n* forgot the necessary version bump\r\n\r\n* review related cleanup and a fix to allow the SWIG wrappers to be built","distinct":true,"url":"https://api.github.com/repos/Boranadas/rdkit/commits/0959261f37a152fbe958ccbd1e3beeaaac464329"},{"sha":"c85f33dc3b2d6a4a457f75ad4c3ffb0d855442d4","author":{"name":"Greg Landrum","email":"87aa19f6c7df050ae98e2d94d22281269ad5edf5@gmail.com"},"message":"Add EEM partial charges (#1828)\n\n* EEM implementation\r\n\r\n* EEM\r\n\r\nimprove speed by a factor of 2\r\nremove lapack\r\n\r\n* Rename eem.out to eem1.out\r\n\r\n* Add new test_data\r\n\r\n* Delete set00.sdf\r\n\r\n* Add files via upload\r\n\r\n* Update testEEM.cpp\r\n\r\nadd testEEM2 not sure rdkit can read the zip file not tested... github cannot handle this large sdf file\r\n\r\n* Add files via upload\r\n\r\n* Delete setEEM2.sdf.zip\r\n\r\n* Add files via upload\r\n\r\n* Update testEEM.cpp\r\n\r\n* cleaning EEM implementation\r\n\r\n* few modifications on EEM imp\r\n\r\n* remove compiler warnings; make tests actually test\r\n\r\n* more cleanup\r\n\r\n* unique_ptrs instead of bare ptrs\r\n\r\n* more cleanup\r\n\r\n* cleanup to get non-VC++ builds to work","distinct":true,"url":"https://api.github.com/repos/Boranadas/rdkit/commits/c85f33dc3b2d6a4a457f75ad4c3ffb0d855442d4"},{"sha":"7fe22012ec459bd42d5954fd39c864855bf203a1","author":{"name":"Paolo Tosco","email":"bffb8c7860c0e59976fdd52091953a1d83dcb0f0@gmail.com"},"message":"- fixes failing tests on Windows due to attempted deletion on O_EXCL (#1855)\n\nfiles left open","distinct":true,"url":"https://api.github.com/repos/Boranadas/rdkit/commits/7fe22012ec459bd42d5954fd39c864855bf203a1"},{"sha":"2a218d3e36b6f6aa1fd4cbff18f835c993ea5e71","author":{"name":"Maciej Wójcikowski","email":"abd970bbff0d901eb1e8dd31720d5fe9a1c6227e@users.noreply.github.com"},"message":"Expose Min Rings functions from RingInfo object (#1859)\n\nExpose minAtomRingSize() and minBondRingSize() to Python wrappers","distinct":true,"url":"https://api.github.com/repos/Boranadas/rdkit/commits/2a218d3e36b6f6aa1fd4cbff18f835c993ea5e71"},{"sha":"e36e4ee6204df6c48642632b4b99cb0f6e3a94d4","author":{"name":"Greg Landrum","email":"87aa19f6c7df050ae98e2d94d22281269ad5edf5@gmail.com"},"message":"patch from Roger (#1856)","distinct":true,"url":"https://api.github.com/repos/Boranadas/rdkit/commits/e36e4ee6204df6c48642632b4b99cb0f6e3a94d4"},{"sha":"26f1f4cf01fe992f5f7c1056d5ab8df72daa3f36","author":{"name":"Greg Landrum","email":"87aa19f6c7df050ae98e2d94d22281269ad5edf5@gmail.com"},"message":"builds on ubuntu 18.04 (#1858)","distinct":true,"url":"https://api.github.com/repos/Boranadas/rdkit/commits/26f1f4cf01fe992f5f7c1056d5ab8df72daa3f36"},{"sha":"214669ac066a0075a36d20a5748b9468d2e10cb4","author":{"name":"Greg Landrum","email":"87aa19f6c7df050ae98e2d94d22281269ad5edf5@gmail.com"},"message":"Switch travis config to use boost 1.65.1 on linux","distinct":true,"url":"https://api.github.com/repos/Boranadas/rdkit/commits/214669ac066a0075a36d20a5748b9468d2e10cb4"},{"sha":"7a7c0c292a0fb1e3a6df7bd8d37efbd92f9815f3","author":{"name":"Greg Landrum","email":"87aa19f6c7df050ae98e2d94d22281269ad5edf5@gmail.com"},"message":"get the *correct* boost","distinct":true,"url":"https://api.github.com/repos/Boranadas/rdkit/commits/7a7c0c292a0fb1e3a6df7bd8d37efbd92f9815f3"},{"sha":"2190c991f03d44d0df1fd22b372ca85036074301","author":{"name":"Greg Landrum","email":"87aa19f6c7df050ae98e2d94d22281269ad5edf5@gmail.com"},"message":"if this doesn't work I will switch to a branch\n\n(the reason the current version doesn't work: the anaconda-supplied boost packages need to be used with the anaconda-supplied compilers)","distinct":true,"url":"https://api.github.com/repos/Boranadas/rdkit/commits/2190c991f03d44d0df1fd22b372ca85036074301"},{"sha":"4e877080e86e9bd1423ef5a54e899024be1b181a","author":{"name":"Greg Landrum","email":"87aa19f6c7df050ae98e2d94d22281269ad5edf5@gmail.com"},"message":"Add custom 3D Descriptors (#1867)\n\n* 3D customs Descriptors\r\n\r\n* some cleanups\r\n\r\n* adding tests for 3D customs\r\n\r\n* add WHIM out files\r\n\r\n* fix div by zeros and add testcases\r\n\r\n* add back a local change\r\n\r\n* run clang-format\r\n\r\n* switch to fabs","distinct":true,"url":"https://api.github.com/repos/Boranadas/rdkit/commits/4e877080e86e9bd1423ef5a54e899024be1b181a"},{"sha":"a6354d1501731bab10dcd35a6e82808e55522b69","author":{"name":"Matt Swain","email":"7d61195d6c83552cb65ac133b25e2ef7ddbec93d@me.com"},"message":"Make svg xmlns prefix use more consistent (#1866)\n\nSet svg as the default xmlns, so no prefix is needed for every svg tag. Also remove all code in python wrappers that stripped these prefixes.","distinct":true,"url":"https://api.github.com/repos/Boranadas/rdkit/commits/a6354d1501731bab10dcd35a6e82808e55522b69"},{"sha":"c8ad2256570afdd750d93764cfe965542e7c2dad","author":{"name":"Greg Landrum","email":"87aa19f6c7df050ae98e2d94d22281269ad5edf5@gmail.com"},"message":"Descriptors3D should not have migrated into the Descriptors.py file","distinct":true,"url":"https://api.github.com/repos/Boranadas/rdkit/commits/c8ad2256570afdd750d93764cfe965542e7c2dad"},{"sha":"c08ea49bdabc9ae5a50fbf985878f98934da4808","author":{"name":"Paolo Tosco","email":"bffb8c7860c0e59976fdd52091953a1d83dcb0f0@gmail.com"},"message":"- enable building DLLs on Windows (#1861)\n\n* - enable building DLLs on Windows\r\n\r\n* - export.h and test.h are now auto-generated by CMake","distinct":true,"url":"https://api.github.com/repos/Boranadas/rdkit/commits/c08ea49bdabc9ae5a50fbf985878f98934da4808"},{"sha":"b3ddf131a02dad4ebb38bb4d354f5833607d2914","author":{"name":"Greg Landrum","email":"87aa19f6c7df050ae98e2d94d22281269ad5edf5@gmail.com"},"message":"Switch Python API documentation generation over to Sphinx autodoc (#1849)\n\n* first pass at something that kind of works\r\n\r\n* no need to document sping\r\n\r\n* add some imported modules\r\n\r\n* forgot to add this before\r\n\r\n* switch to using a file per module\r\n\r\n* disable the old api copy\r\n\r\n* update the way links are handled\r\n\r\n* stop auto-running doctests (sigh)","distinct":true,"url":"https://api.github.com/repos/Boranadas/rdkit/commits/b3ddf131a02dad4ebb38bb4d354f5833607d2914"},{"sha":"738fc041629913a2d5b0352766f8b66b38679316","author":{"name":"Matt Swain","email":"7d61195d6c83552cb65ac133b25e2ef7ddbec93d@me.com"},"message":"Fix compatibility with Boost 1.67+ (#1864)\n\nBoost 1.67+ uses a version suffix like \"python36\" or \"python27\" for the boost python library.","distinct":true,"url":"https://api.github.com/repos/Boranadas/rdkit/commits/738fc041629913a2d5b0352766f8b66b38679316"}]}
{"actor":{"display_login":"Boranadas"}}