Jan Holst Jensen
6c1dc44310
Fix for Issue #2174 . ( #2175 )
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* Add test case to demonstrate GitHub issue 2174.
* Fix issue 2174.
* minor cleanup from review
2019-01-15 15:51:49 +01:00
Greg Landrum
dc7c9b6f31
Provide SVG output from the cartridge ( #1109 )
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* a bit of header cleanup
* Fixes #1106
* First pass, basics.
Still need tests and handling of parameters.
* initial pass at including JSON parsing of options (not complete)
* handle errors while parsing json instead of just crashing the server
* updated (and working) JSON configuration
* first drawing tests
* document the new function
* it helps to save before committing
2016-10-21 17:05:59 -04:00
Greg Landrum
d905e07f20
support new descrs in cartridge
2015-09-21 16:31:36 +02:00
Greg Landrum
3762b0bd7a
rename fmla->formula
2014-03-12 05:37:04 +01:00
Jan Holst Jensen
bd982fb66d
Adds sum formula function to PG cartridge.
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* Function signature equivalent to Python interface's CalcMolFormula().
* Only defined for Postgres 9.x but should work on 8.x too.
2014-03-08 21:04:55 +01:00
Greg Landrum
bd2ada6202
support connectivity descriptors in the cartridge
2013-01-10 04:36:01 +00:00
Greg Landrum
42d1fba7eb
cartridge murcko updates
2012-12-04 09:25:34 +00:00
Greg Landrum
aca71e7fc2
add MurckoScaffold support to cartridge
2012-12-04 08:56:29 +00:00
Greg Landrum
403a669ac8
add some additional descriptors to the cartridge
2011-03-19 04:25:48 +00:00
Greg Landrum
f619c0bbe1
add rotatable bonds function
2011-03-10 05:14:32 +00:00
Greg Landrum
ded960cc68
update expected test results
2010-11-22 10:44:22 +00:00
Greg Landrum
02210fa715
initial import
2010-07-02 06:57:26 +00:00
