Commit Graph

18 Commits

Author SHA1 Message Date
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
0ea2876467 Fixes #92 2013-08-27 05:34:30 +02:00
Greg Landrum
225cc285fa add support for getting crippen atom type information more easily 2013-01-16 12:51:56 +00:00
Greg Landrum
d849303dfc more with sf.net issue 242 2012-09-25 19:27:32 +00:00
Greg Landrum
df7d6e7315 another improvement connected to sf.net issue 252 2012-09-23 16:03:23 +00:00
Greg Landrum
ceb35a7d34 fix and test sf.net issue 252 2012-09-21 08:56:31 +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
95edea7d09 fix and test issue 3433771 2011-11-05 05:51:27 +00:00
Greg Landrum
4325789d25 move lipinski descriptors to C++.
rename CalcCrippenDescriptors -> calcCrippenDescriptors
2011-03-14 10:24:42 +00:00
Greg Landrum
f3fbef45c5 update copyright statements 2010-09-26 17:04:37 +00:00
Greg Landrum
e7eb09057d fix a typo in the Crippen parameters (thanks to C. Kramer for pointing this out) 2010-08-31 14:59:36 +00:00
Greg Landrum
abd1071ffb fix sf.net issue 1950302: typos in crippen parameter file
This required some changes to the "expected results" files.
Hopefully I got everything
2008-05-06 05:58:43 +00:00
Greg Landrum
fbedd5d025 handle missing paramters correctly 2007-10-14 06:40:45 +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
Greg Landrum
6a1637c053 A good start on getting the atom-pair stuff into C++;
This has been tested on Linux only, Windows is not going to work until
(at least) the workspace has been updated.
2007-10-07 15:40:32 +00:00
Greg Landrum
6799b94b91 very minor cleanup 2007-10-04 05:36:23 +00:00
Greg Landrum
5d03333c22 setup svn keywords (should have done this before import... grn) 2006-05-06 22:54:39 +00:00
Greg Landrum
75a79b6327 initial import 2006-05-06 22:20:08 +00:00