Commit Graph

18 Commits

Author SHA1 Message Date
Brian Kelley
6ebbeb3bd3 Major conversion of std::string API to const std::string & 2015-09-25 15:15:59 -04:00
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
3fe2e13afd support forcing V3000 writing and kekulization in the SDWriter
Fixes #174
2013-12-30 06:58:48 +01:00
Greg Landrum
fe92ada122 the mol writer should take const mols 2013-10-18 14:44:31 +01:00
Greg Landrum
b4e04b4f21 stop including _MolFileChiralFlag as a property 2013-09-21 15:41:30 +02:00
Greg Landrum
b5fe1f3f8c add return vals for getProps on ROMol, Atom, and Bond;
use a variable to store computed prop names
2013-07-20 06:07:19 -04:00
Greg Landrum
dd52d8234d fix github issue 23 and fix the setProp call that led to it in the first place 2013-04-25 04:02:49 +00:00
Greg Landrum
274a083557 fix issue 3480790 2012-01-28 06:04:42 +00:00
Greg Landrum
3b3d44db16 remove exe property from source files 2011-01-13 04:22:56 +00:00
Greg Landrum
f3fbef45c5 update copyright statements 2010-09-26 17:04:37 +00:00
Greg Landrum
116c036c07 doc updates for writers to indicate that "-" writes to stdout;
rename computedProps property to __computedProps
2010-09-19 13:13:10 +00:00
Greg Landrum
0b94555f88 fix (and test) potential crashing bug
with use of close() in SDWriters
2010-08-30 05:00:58 +00:00
Greg Landrum
3f08f58208 add close() method to writers 2010-07-28 04:29:58 +00:00
Greg Landrum
61b05af6fc Modify suppliers and parsers so that they don't throw
exceptions into python when reading a bad molecule. (Feature
request 1932875)

Modify constructors for both suppliers and parsers so that 
throw BadFileExceptions if they cannot open the file. (Feature
request 1938303)
2008-04-09 03:33:49 +00:00
Greg Landrum
3e7dbcf66a start to add better support for MDL mol files.
this is sf.net issue 1756962: https://sourceforge.net/tracker/?func=detail&atid=814653&aid=1756962&group_id=160139
2007-07-19 16:41:11 +00:00
Greg Landrum
a023b862aa support direct passing of streams 2006-11-19 06:46:58 +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