Greg Landrum
3fe2e13afd
support forcing V3000 writing and kekulization in the SDWriter
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Fixes #174
2013-12-30 06:58:48 +01:00
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;
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use a variable to store computed prop names
2013-07-20 06:07:19 -04:00
Greg Landrum
dd52d8234d
fix github issue 23 and fix the setProp call that led to it in the first place
2013-04-25 04:02:49 +00:00
Greg Landrum
274a083557
fix issue 3480790
2012-01-28 06:04:42 +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;
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rename computedProps property to __computedProps
2010-09-19 13:13:10 +00:00
Greg Landrum
0b94555f88
fix (and test) potential crashing bug
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with use of close() in SDWriters
2010-08-30 05:00:58 +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
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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.
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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
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
