Commit Graph

7 Commits

Author SHA1 Message Date
Greg Landrum
270f7b76e5 Partial support for reading CXSMILES (#1237)
* add a SmilesParserParams object to prepare for this

* add a SmilesParserParams object to prepare for this

* add tests for the SmilesParseParmas

* support name parsing, should it be the default?

* rename CXNSmiles to CXSmiles;
add a spirit parser for CXSmiles coordinate that is at least syntax correct

* abandon boost::spirit for now; crude atom token parser

* support params in smiles parser (not tested, may not build)

* can read coords and atom labels along with mol names; crude, but works

* read coordinate bonds

* remove some compiler warnings with VS2015

* remove a bunch of compiler warnings on windows

* remove more warnings on windows

* remove more warnings on windows

* backup commit: first pass at parsing query features

* radical spec parsing

* handle attachment points using atom mapping

* switch to a named property for atom labels

* fix handling of the "A" atom query

* add functions to construct A and Q queries (needs more work)

* fix a problem created while cleaning up warnings earlier

* add some additional convenience functions for making generic atoms.
Still need M and to recognize these while writing CXSMILES

* add M queries; update some tests

* fix a linux compile problem

* get the cxsmiles stuff working in python; basic testing

* support "M" in CXSMILES
2017-01-31 13:50:36 -05:00
Greg Landrum
e08e0d16d8 first pass, using google style 2015-11-14 14:58:11 +01:00
Greg Landrum
8c70417690 Fixes #88 2013-08-21 20:45:54 +02:00
Greg Landrum
dbd78604c8 fix and test issue 3477283
add a new option for ctab parsing to cause the parser to be less strict about
  errors in the file syntax.
2012-01-22 09:40:54 +00:00
Greg Landrum
f3fbef45c5 update copyright statements 2010-09-26 17:04:37 +00:00
Greg Landrum
4d168b2637 further leak stoppage 2010-06-09 18:30:22 +00:00
Greg Landrum
a09fd9f63a cleanup work on file parsers code; add v3K rxn support 2010-06-03 06:59:48 +00:00