Commit Graph

13 Commits

Author SHA1 Message Date
Alexander Savelyev
66c52aa701 fmcs: fix fmcs for chiral sub queries #688 2015-12-17 17:17:40 +03:00
Greg Landrum
e08e0d16d8 first pass, using google style 2015-11-14 14:58:11 +01:00
Brian Kelley
54311dff9c Suppresses warnings in tests 2015-10-18 16:09:58 -04:00
Alexander Savelyev
11105660c8 fmcs: fixes #631 with chiralirty 2015-10-07 14:40:31 +03:00
Greg Landrum
f724a477db test the problem 2015-10-03 07:55:12 +02:00
Alexander Savelyev
e331a57791 fmcs: implement adding an initial seed structure 2015-08-25 14:21:04 +03:00
Alexander Savelyev
654ae2b682 issue #481 was fixed 2015-04-17 18:27:26 +03:00
Alexander Savelyev
ec6ecdd3bc request notes were fixed. chirality algorithm was slighlty improved 2015-04-06 19:53:19 +03:00
Alexander Savelyev
dc208b0829 chirality flag was implemented for fmcs() function 2015-03-30 18:17:57 +03:00
Brian Kelley
95a92282d1 Dictionary access is saniztized and optimized.
o rdkit gains a RDKit::common_properties namespace that contains common string value properties

 o Dict.h and below gain getPropIfPresent that attempts to retrieve a property and returns
  true/false on success or failure.  This is used to optimize access.

 o rdkit learns how to pass property keys by reference, not value.

A new namespace has been added to RDKit, common_properties
that contains the std::string values for commonly used
properties.  This helps to avoid typos in string values
but also avoids a creation of std::strings from character
values.  All accessors (has/get/clear and getPropIfPresent) now pass
the key by reference.

Additionally, getPropIfPresent removes the double lookup
of hasProp/getProp which can be a significant speedup
in the smiles and smarts parsers (10-20%)
2015-01-15 12:23:29 -05:00
Greg Landrum
3c529cdca0 add a test of running FMCS multi-threaded mode 2014-12-17 06:18:37 +01:00
Greg Landrum
ec4980a14a disable two very long running tests 2014-08-15 04:45:41 +02:00
Alexander Savelyev
51e886d89d fmcs cosmetic changes. code clean-up. unit tests 2014-08-14 22:11:44 +04:00