Greg Landrum
9f4471f872
more on #204
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A few other cleanups
2014-02-06 06:43:28 +01:00
Greg Landrum
387406f657
ongoing optimization work
2014-02-05 04:22:59 +01:00
Greg Landrum
8076fefc17
add MatchingAtomIterator to C++
2013-12-16 05:24:19 +01:00
Greg Landrum
932d6606d5
typo fix
2013-12-14 10:41:25 +01:00
Greg Landrum
9dca8636b7
Fixes #175
2013-12-07 08:26:58 +01:00
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
8d9fd053b2
fix and test issue 256;
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this is a change that affects backwards compatibility.
2012-10-08 03:18:05 +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
052ec66542
cleanups:
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remove x bit from headers and sources;
remove a couple empty files from Code/GraphMol
2010-09-08 04:25:57 +00:00
Greg Landrum
e05580e495
This is a sizeable one: change the way BGL is used so that atoms and bonds are stored as bundled properties
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instead of using the property map interface.
A nice side-effect is that the wart of having to use property maps to loop over bonds or atom neighbors
is now gone.
This potentially breaks lots of client C++ code.
2009-02-11 20:19:25 +00:00
Greg Landrum
4dc3d63fcd
Update requirements.
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Minor cleanups in some cpps
Finish the changes so that fileparsers don't throw exceptions unless
the file is not found.
2008-08-19 03:05:58 +00:00
Greg Landrum
7c1aa77c2e
remove a compiler warning in smiles.ll;
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initial version of implementation of feature request 2047386; This all still needs some more testing
2008-08-12 05:52:25 +00:00
Greg Landrum
dd2cd7746e
fix a bit of bad code in the examples
2008-07-29 15:20:52 +00:00
Greg Landrum
855a14a82e
(re)organize some of the documentation
2008-07-14 03:53:20 +00:00
Greg Landrum
9140260532
doc updates
2008-03-28 08:28:11 +00:00
Greg Landrum
6aeeca797d
fix a small memory leak
2008-01-26 04:34:45 +00:00
Greg Landrum
e450f5beeb
doc updates and some minor formatting changes
2007-10-24 16:37:37 +00:00
Greg Landrum
4e7d182fcc
Support editable molecules in Python.
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This is Feature Request #1764162
http://sourceforge.net/tracker/index.php?func=detail&aid=1764162&group_id=160139&atid=814653
This implementation has been tested on Windows
2007-07-31 05:30:11 +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
75a79b6327
initial import
2006-05-06 22:20:08 +00:00
