Commit Graph

9 Commits

Author SHA1 Message Date
Greg Landrum
e08e0d16d8 first pass, using google style 2015-11-14 14:58:11 +01:00
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
ptosco
ec8eb5a1bf - Changed all occurrences of RDKit::PI into M_PI
- added #ifdef M_PI (...) #endif in all relevant places
- made length() and sqLength() method consistent
  with respect to usage of pow(x, 2) vs x*x in
  Code/Geometry/point.h
- removed gzip-related boost.iostreams dependency and
  replaced with portable "cmake -E tar xzf" command
  in Code/ForceField/MMFF/CMakeLists.txt
2013-09-20 17:45:41 +02:00
Greg Landrum
a99ad44859 clean up some compiler warnings 2011-12-31 15:58:57 +00:00
Greg Landrum
c9161554b9 clean up some compiler warnings from clang 2011-05-26 02:36:23 +00:00
Greg Landrum
6fa65fbc68 move the _VSA descriptors into C++ 2011-03-21 05:02:12 +00:00
Greg Landrum
456e68456b move PSA into C++ 2011-03-12 07:00:48 +00:00
Greg Landrum
f3fbef45c5 update copyright statements 2010-09-26 17:04:37 +00:00
Greg Landrum
74069dc0a6 move the Labute ASA calculation into c++; expose crippen contributions to python.
This stuff has not yet been built on windows and the python side is not
yet ready to be checked in. This is a backup commit.
2007-10-13 09:31:23 +00:00