Commit Graph

14 Commits

Author SHA1 Message Date
Brian Kelley
daa7e62258 Fixes signed conversion issues (use rdcast) 2015-10-18 15:16:38 -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
8493f122b5 support multiconf PDB read 2014-10-24 14:41:11 +02:00
Greg Landrum
b717f9c127 Fixes #170 2013-12-01 06:35:01 +01:00
Greg Landrum
f6517b572e Fixes #166 2013-11-25 05:36:45 +01:00
Greg Landrum
1501af51a5 PDB reader/writer fixes;
add MolToMolFile() to python API
2013-10-25 05:02:09 +02:00
Greg Landrum
d48eca1a66 add patch from Roger to support chirality for standard amino acids 2013-10-04 15:03:58 +02:00
Greg Landrum
937ee9f60a add in-place form of removeHs() 2013-10-04 07:19:01 +02:00
Greg Landrum
ce17c2af5c remove the obsolete MONOMERINFO ifdefs 2013-10-03 09:52:48 +02:00
Greg Landrum
173c53c8e4 integrate Roger's bond-perception/assignment code 2013-09-30 05:11:31 +02:00
Greg Landrum
a75b3fe0b3 add PDB input to python wrapper 2013-09-29 16:15:30 +02:00
Greg Landrum
aa81189fde mv PDBParser.h code to FilePrasers.h 2013-09-29 15:50:32 +02:00
Greg Landrum
dc443ddb96 add some preconditions 2013-09-29 15:37:06 +02:00
Greg Landrum
4c355c089b First pass commit from Roger 2013-09-29 15:14:48 +02:00