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Release_2016_03
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25 Commits

Author SHA1 Message Date
Brian Kelley
8f074d035f Fixes missing gcc update for enum class 2016-03-21 21:50:29 -04:00
Brian Kelley
c932defbdb Fixes my botching of the default ROTOR definition for the open source version (STRICT) 2016-03-21 21:43:43 -04:00
Brian Kelley
ad0d40a33e Fixes more stupid gcc enum stuff. 2016-03-21 21:23:16 -04:00
Brian Kelley
e647af599d Updates NumRotatableBondsOptions to be an enum 2016-03-21 20:37:52 -04:00
Brian Kelley
b32ea3f1f4 Adds boolean overload to calcNumRotatableBonds 2016-03-17 10:13:08 -04:00
Brian Kelley
10f9c51056 Consolidate calcNumRotatableBonds into one function, fix tests 2016-03-13 23:49:28 -04:00
Brian Kelley
c09086437d Adds option RDK_USE_COMPLEX_ROTOR_DEFINITION 
Major changes in definition relative to the original GPS calculator:
  Bonds linking ring systems:
    - Single bonds between aliphatic ring Cs are always rotatable. This    
      means that the central bond in CC1CCCC(C)C1-C1C(C)CCCC1C is now 
      considered rotatable; it was not before
    - Heteroatoms in the linked rings no longer affect whether or not
      the linking bond is rotatable
    - the linking bond in systems like Cc1cccc(C)c1-c1c(C)cccc1 is now
       considered non-rotatable
 2016-03-13 16:34:24 -04:00
Greg Landrum
e08e0d16d8 first pass, using google style 2015-11-14 14:58:11 +01:00
Brian Kelley
403a3d6b7c Suppresses Boost warnings 2015-10-18 13:41:03 -04:00
Greg Landrum
6be8acdaf7 calculate numSpiro and numBridgehead in C++ 2015-09-21 13:48:33 +02:00
Greg Landrum
b9a78bb607 Fixes #351 2014-10-14 01:20:42 +02:00
Greg Landrum
f5cf3322fe code cleanup: removing compiler warnings 2014-05-08 06:06:07 +02:00
Greg Landrum
708662852a backup commit 2014-02-12 11:32:09 +01:00
Toby Wright
40d4295a38 Added a stricter definition of rotatable bonds as a new function in the CPP, Python, Java and DB cartridges 2014-01-29 11:43:33 +00:00
Greg Landrum
213e161b0c remove some warnings from clang. 
At this point the only warnings are connected to the RNG parameterization in Fingerprints.cpp
 2013-03-29 17:22:28 +00:00
Greg Landrum
a39400242d add some ring count descriptors 2013-02-15 06:21:08 +00:00
Greg Landrum
f59e7b52a3 fix a dumb typo 2012-03-12 07:07:55 +00:00
Greg Landrum
ac579f50e2 cleanup and documentation 2012-02-26 05:57:24 +00:00
Greg Landrum
a9e2447b28 another checkpoint; this seems to be working for the lipinksi and crippen descriptors 2012-02-25 05:38:09 +00:00
Greg Landrum
479bacecb3 initial pass here; note that this is really note done and that some files are temporary 2012-02-25 03:54:19 +00:00
Greg Landrum
71b058ddce add amide bond test 2011-12-04 05:29:35 +00:00
Greg Landrum
ed133927ec fix and test issue 3415534 2011-09-30 03:23:30 +00:00
Greg Landrum
498eb1ef63 back out some of the changes from rev1663. 
we are no longer templating the descriptor functions and have moved the calculation
of the pattern matchers into statics inside the functions themselves.
This solves a crashing problem with the cartridge on the mac.
 2011-03-16 04:39:07 +00:00
Greg Landrum
aca2fc18f8 move the lipinski defns into the header file 2011-03-15 07:51:35 +00:00
Greg Landrum
4325789d25 move lipinski descriptors to C++. 
rename CalcCrippenDescriptors -> calcCrippenDescriptors
 2011-03-14 10:24:42 +00:00