Commit Graph

17 Commits

Author SHA1 Message Date
Brian Kelley
2102582f86 Protect Locales in Mol and PDB writer 2016-01-20 17:09:58 -05:00
Greg Landrum
e08e0d16d8 first pass, using google style 2015-11-14 14:58:11 +01:00
Brian Kelley
403a3d6b7c Suppresses Boost warnings 2015-10-18 13:41:03 -04:00
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
0fac9c8510 fix ENDMDL 2014-10-24 14:40:51 +02:00
Greg Landrum
5f28b28ba6 add multiconf pdb writer (as multiple models) 2014-10-24 14:17:26 +02:00
Greg Landrum
6d1231ae95 remove a debugging output 2013-10-25 05:02:41 +02:00
Greg Landrum
1501af51a5 PDB reader/writer fixes;
add MolToMolFile() to python API
2013-10-25 05:02:09 +02:00
Greg Landrum
fe92ada122 the mol writer should take const mols 2013-10-18 14:44:31 +01:00
Greg Landrum
cee480b1e6 add MolToPDBFile() 2013-10-11 05:50:18 +02:00
Greg Landrum
ce17c2af5c remove the obsolete MONOMERINFO ifdefs 2013-10-03 09:52:48 +02:00
Greg Landrum
ceb7d11d36 move kekulization into MolToPDBBlock 2013-09-29 16:59:22 +02:00
Greg Landrum
628a816aab rename MolToPDB, convert it to take a const ROMol &, and expose it via FileParsers.h 2013-09-29 16:40:02 +02:00
Greg Landrum
d806a0177e mv PDBWriter to MolWriters.h 2013-09-29 15:45:28 +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