jones-gareth
aa4d5dc22c
Fixes for aromatic bond fuzzy queries ( #3328 )
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* C# wrapper for fragmentMolOnBonds
* Fix failing tautomer query test
* Fix ChemTransforms.i
* SmartsWriter fix
2020-08-10 05:00:19 +02:00
Brian Kelley
71a0ae32b2
Adds replaceCore function that takes a matchVect ( #1013 )
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* Adds replaceCore function that takes a matchVect
* Fixes error reporting, adds tests
* Switches PRECONDITION to ValueError exceptions
* Fixes MatchVectType annoyance in swig. Don't know why this is necessary.
* Silences warnings
* Adds working doctests and better explanations.
2016-08-17 04:40:59 +02:00
Greg Landrum
b26a3808f7
do not include fragmentOnSomeBonds() in the SWIG wrappers
2014-07-03 05:05:12 +02:00
Greg Landrum
56de45a9e3
add and test support for BRICS in the cartridge
2013-04-15 15:04:03 +00:00
Greg Landrum
57572918de
add initial support for addRecursiveQueries to ChemTransforms.
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active and tested in C++ and python, in the SWIG wrapper but untested.
still needs linux and windows builds.
2012-12-17 09:06:02 +00:00
Greg Landrum
43c0695661
fix a core leak in the java wrappers
2012-01-14 15:46:48 +00:00
Greg Landrum
e2d9ed51b3
add svn props
2011-07-01 04:43:39 +00:00
Greg Landrum
0d160c48f8
additional functionality required by the knime nodes
2011-04-12 10:09:41 +00:00
