Commit Graph

16 Commits

Author SHA1 Message Date
Greg Landrum
d15efc1ac9 Make the defaults for some functions less error prone. (#1690)
* auto generate coords in mol block writer if includeChirality = True

* default to include chirality when writing mol blocks/files

* make isomeric smiles the default; note that not all tests are passing at the moment

* update a reaction test

* update expected cartridge search results
at this point all python, c++, and cartridge tests pass

* docs

* update incompatibility docs

* update doctests

* these now build

* minor example update

* update expected c++

* typo

* make allowCXSMILES=true the default

* add auto perception of chirality when reading 3D structures from mol blocks

* explain changes in release notes

* further doc update
2017-12-22 08:09:36 -05:00
Greg Landrum
7c0bb0b743 clang-tidy output 2017-04-22 17:09:24 +02:00
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
Greg Landrum
a3a13a4173 docs clarification
fix a typo with image size in MolsToGridImage
2013-12-13 05:00:50 +01:00
Greg Landrum
2c3c974594 docstring fix 2013-07-10 08:14:03 +02:00
Greg Landrum
7ee9cb8fc1 add TDT writer supporter 2011-12-03 04:35:15 +00:00
Greg Landrum
4b9f0c741f doc update; start adding stream support to SmilesWriter 2011-11-21 04:44:39 +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
3f08f58208 add close() method to writers 2010-07-28 04:29:58 +00:00
Greg Landrum
a8818a290c minor doc change 2008-08-12 19:27:20 +00:00
Greg Landrum
96e8412e8d support isomeric smiles from the SmilesWriter 2008-07-17 08:20:27 +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