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3 Commits

Author SHA1 Message Date
Greg Landrum
edd922c99c Cleanup warnings from clang-10 (#3238) 
* stop returning local memory in exceptions

* remove a couple unnecessary copies in loops

* fix a bug in the way the default MMFF aromatic parameters are constructed

* remove a bunch of loop-variable warnings

* remove a bunch of clang warnings

* disable clang warnings in python wrappers

* remove some warnings when building the python wrappers
 2020-06-19 17:16:22 -04:00
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
4e877080e8 Add custom 3D Descriptors (#1867) 
* 3D customs Descriptors

* some cleanups

* adding tests for 3D customs

* add WHIM out files

* fix div by zeros and add testcases

* add back a local change

* run clang-format

* switch to fabs
 2018-05-14 15:07:55 +02:00