Greg Landrum
bc60f17b91
make the next step towards completing feature request (186217);
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display deprecation warnings for [X] dummies, output [*] by default
2008-04-06 10:41:14 +00:00
Greg Landrum
c86ee3fcf6
implement and test feature request 1906758 :
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support dimensionality flag on conformations
https://sourceforge.net/tracker/index.php?func=detail&aid=1906758&group_id=160139&atid=814653
2008-03-04 07:06:26 +00:00
Greg Landrum
562c18fdfa
further progress towards supporting MDL mol file queries (sf.net issue 1756962)
2008-02-26 18:06:20 +00:00
Greg Landrum
f746f26165
remove a compiler warning;stop using sprintf when writing mol files
2008-02-14 07:32:08 +00:00
Greg Landrum
3518e10919
make file parsing more efficient
2007-11-27 18:01:16 +00:00
Greg Landrum
c75aa34b4b
- Expand availability of the protrude distance measure.
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- Remove a few confusing and unnecessary SD file handling functions from FileParsers (better functionality is available in the SDMolSupplier)
- Support not removing Hs in the Mol file handlers (C++ and Python)
2007-08-11 16:22:42 +00:00
Greg Landrum
168d45ebc9
further improvements in handling queries from MDL mol files
2007-08-07 17:32:30 +00:00
Greg Landrum
f56de77b25
cleanups
2007-07-22 15:23:26 +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
47c222e3d5
clear up some compiler warnings
2007-05-04 04:59:30 +00:00
Greg Landrum
9bd4c59606
substantial optimization of SD/mol file parsing;some reformattig
2007-03-20 21:06:37 +00:00
Greg Landrum
9d6d55b523
just a backup commit; this isn't quite done yet
2007-03-02 06:21:59 +00:00
Greg Landrum
28c3224c9b
MolFileParser: move the chirality setting inside the sanitization test
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FileParsers.vcproj: remove optimization (under vc++) for two files. This is a "fix" for what I believe to be a vc++ compiler bug. See issue 1607290 (http://sourceforge.net/tracker/index.php?func=detail&aid=1607290&group_id=160139&atid=814650 )
testMolWriter.cpp: update memory corruption test
2006-12-21 04:45:37 +00:00
Greg Landrum
cab9793963
small cleanups
2006-12-17 15:00:41 +00:00
Greg Landrum
688ed25c88
fix and test SF.net bug 1603923
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(https://sourceforge.net/tracker/?func=detail&atid=814650&aid=1603923&group_id=160139 )
2006-11-27 17:53:02 +00:00
Greg Landrum
e66c87a322
we shouldn't have been labelling things 'Xe'
2006-10-31 17:47:55 +00:00
Greg Landrum
e56716953d
throw an exception with zero-atom molecules; untabify
2006-10-29 07:01:39 +00:00
Greg Landrum
a890611a22
merge back in changes from ChemTransforms (r30:51);
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the makefile for linux is still missing (I have one, I just need to retrieve it)
but otherwise this is in pretty good shape.
err, I think so at least.
2006-09-15 16:44:38 +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
