Brian Kelley
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373a89021e
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Change boost int types to std types (#2233)
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2019-01-22 17:45:03 +01:00 |
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Paolo Tosco
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f7c888844d
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moved test.h from RDBoost to RDGeneral for consistency with export.h (#2074)
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2018-10-11 17:35:23 -04:00 |
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Greg Landrum
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2738c35178
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Fixes #1903 (#1971)
* Fixes #1903
* update SWIG bindings too
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2018-07-25 09:14:17 +02:00 |
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Paolo Tosco
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c08ea49bda
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- enable building DLLs on Windows (#1861)
* - enable building DLLs on Windows
* - export.h and test.h are now auto-generated by CMake
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2018-05-16 08:42:41 +02:00 |
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Greg Landrum
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3f136946e3
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Start using "*" instead of "[*]" in SMILES (#1788)
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2018-03-23 15:52:52 -04:00 |
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Matt Swain
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e57b7a9bc8
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Use numpy not numeric for boost 1.65+ - fixes #1581 (#1664)
boost python numeric no longer exists in boost 1.65, so check boost version and conditionally use boost python numpy.
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2017-11-20 05:44:19 +01:00 |
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Greg Landrum
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915cf08faa
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run clang-format with c++-11 style over that
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2017-04-22 17:19:10 +02:00 |
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Greg Landrum
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7c0bb0b743
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clang-tidy output
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2017-04-22 17:09:24 +02:00 |
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gedeck
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e9af48ffd7
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Issue1071/yapf (#1078)
* Issue #1071: add yapf configuration file
* yapf formatting of Code directory
* yapf formatting of Contrib directory
* yapf formatting of Data directory
* yapf formatting of Docs directory
* yapf formatting of External directory
* yapf formatting of Projects directory
* yapf formatting of Regress directory
* yapf formatting of Scripts directory
* yapf formatting of Web directory
* yapf formatting of rdkit directory
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2016-09-23 04:58:46 +02:00 |
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Greg Landrum
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b9ba12f8f9
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Remove extra calls to python::register_exception_translator
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2016-03-01 06:36:54 +01:00 |
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Greg Landrum
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79e1f8b1fa
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compiles without numpy warnings, all tests pass on ubuntu 15.04 with numpy 1.10
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2015-11-28 06:49:34 +01:00 |
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Greg Landrum
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e08e0d16d8
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first pass, using google style
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2015-11-14 14:58:11 +01:00 |
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Greg Landrum
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e37296d7c7
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post review
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2015-11-14 08:08:14 +01:00 |
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Brian Kelley
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54311dff9c
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Suppresses warnings in tests
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2015-10-18 16:09:58 -04:00 |
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Brian Kelley
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daa7e62258
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Fixes signed conversion issues (use rdcast)
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2015-10-18 15:16:38 -04:00 |
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Brian Kelley
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403a3d6b7c
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Suppresses Boost warnings
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2015-10-18 13:41:03 -04:00 |
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Brian Kelley
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a146c3826a
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Remove unused variables/functions and register keyword
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2015-10-18 10:01:00 -04:00 |
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Greg Landrum
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4a9d2cbabd
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tests don't actually need static libs
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2015-09-18 04:52:10 +02:00 |
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Greg Landrum
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f072c4c2b3
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fix a python3 build problem
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2015-09-16 14:44:50 +02:00 |
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Greg Landrum
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d854911647
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further progress
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2015-09-11 11:22:45 +02:00 |
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Greg Landrum
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10c57f9177
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get python wrapper working and add a few tests
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2015-09-11 11:22:45 +02:00 |
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Greg Landrum
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de2ae071ee
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update feature defs to match intent of paper: S only an acceptor in rare cases
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2015-09-11 11:22:45 +02:00 |
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Greg Landrum
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70f26f21bb
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builds now
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2015-09-11 11:22:45 +02:00 |
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Greg Landrum
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59b7f91102
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add some testing
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2015-09-11 11:22:45 +02:00 |
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Greg Landrum
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af92a112ac
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seems to be working, needs tests
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2015-09-11 11:21:43 +02:00 |
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Greg Landrum
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51ebc9da1e
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backup commit
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2015-09-11 11:21:43 +02:00 |
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