Commit Graph

18 Commits

Author SHA1 Message Date
Greg Landrum
7c0bb0b743 clang-tidy output 2017-04-22 17:09:24 +02:00
Brian Kelley
ddf7c73b50 Adds Atom atom map and rlabel apis (#1004)
* Adds Atom atom map and rlabel apis

* Moves RLabels to their own namespace, adds other properties.

* Removes namespaces, liberally adds Atom to function names.

* move detail::computedPropName to RDKit::detail::computedPropName
2016-08-11 04:46:41 +02:00
Greg Landrum
e08e0d16d8 first pass, using google style 2015-11-14 14:58:11 +01:00
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
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
9ff479838c fix and test issue 264 2012-11-17 06:49:38 +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
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
Santosh Putta
b1eda1764a All typedefs based on points move to point.h - dependancies updated here 2006-10-19 23:38:41 +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