Greg Landrum
ec366c1ab7
Dev/pvs studio cleanups2 ( #2877 )
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* a round of cleanups courtesy of PVS studio
* add a test to make sure that a warning is a false alarm
* bug fix
* Fix a UFF bug
* more PVS studio cleanups
* next round of PVS studio cleanups
* completely remove the chances for that bug
* changes in response to review
* add an additional test
+ a bit of reformatting that snuck in
2020-01-22 15:10:58 +01:00
Eisuke Kawashima
7599b5fb14
Tidy Up ( #2834 )
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* Replace obsolete `throw()` with `noexcept`
http://www.open-std.org/jtc1/sc22/wg21/docs/papers/2016/p0003r4.html
* Avoid deprecated tempfile.mktemp
https://docs.python.org/3/library/tempfile.html#deprecated-functions-and-variables
* Fix "warning: control reaches end of non-void function"
2019-12-18 16:44:55 +01:00
Greg Landrum
fb5e325705
update docstrings in the wrappers too
2019-03-05 11:40:28 +01:00
Ric
91008ff11d
Address compile warnings & trivial improvements ( #2097 )
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* Address compile warnings & trivial improvements
* revert unwanted initializers; use RDUNUSED_PARAM for unused params
* revert fix in testRDFcustom; marked with 'TO DO' comment
2018-10-12 06:39:32 -04:00
Greg Landrum
1efa8e696e
another clang-format run
2017-10-12 06:42:15 +02:00
Brian Kelley
6a76fc9381
Dev/add update props api ( #1479 )
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* Adds RDProps updateProps API point
* AdjustQuery now copies over original atom data to the query ato
* Preserves existing data on the replacing atom
* Exposes preserveProps to Python replaceAtom/Bond
2017-07-10 04:38:59 +02:00
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
d380027514
fix and test for issue 3510149
2012-03-23 04:47:22 +00:00
Greg Landrum
3a97723c4e
EditableMol.Add{Atom,Bond}() now return the index of the atom/bond added
2012-01-25 08:42:26 +00:00
Greg Landrum
29312e73e1
minor updates
2012-01-03 07:50:53 +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
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
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
