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19 Commits

Author SHA1 Message Date
Greg Landrum
51b03fcdcb Fixes #5095 (#5096) 
* Fixes #5095

* add some casts to make that a bit less disruptive

* go back to the simpler form for constructing the test table

* fix release notes

* do cleanup step too

* updates in response to review
 2022-03-17 16:36:30 +01:00
Greg Landrum
2c48a13a08 add mol_adjust_query_properties(qmol) (#4543) 
add mol_to_svg(qmol)
 2021-09-23 04:37:37 +02:00
Greg Landrum
c8a3b98a09 Some cartridge additions and fixes (#4387) 
* update some expected results that changed with previous fixes

* Fixes #4386

* try to actually generate an error when the cartridge tests fail

* update azure pipelines cartridge builds

* ensure psql dev env is there
temporarily disable other azure pipelines builds

* psql version

* gather info

* gather info

* gather info

* gather info

* gather info

* more descriptors

* try forcing psql12

* remove the package correctly

* remove the package correctly

* remove the package correctly

* sooo much fun

* sooooo much fun

* seems to be working now, enable the others

* support v3k output in cartridge

* tests do not pass

* docs

* update expected tests
 2021-08-16 10:18:29 +02:00
Greg Landrum
a96a72219d updates to postgreSQL cartridge (#3976) 
* allow access to rdkit version inside cartridge

* remove debug info

* add Phi to cartridge

* update docs
 2021-04-21 10:23:18 -04:00
Greg Landrum
a132911ea4 update expected cartridge test results (#3484) 
Remove the full SVG, which really no longer makes sense. At this point this
is really just testing that the commands run and produce SVG
 2020-10-12 16:09:03 +02:00
Greg Landrum
4932d680a6 fixes #2700 (#2767) 
uses the extra_float_digits argument to fix this
 2019-11-15 16:46:10 +01:00
Greg Landrum
131941fc53 support the new hashing code in the cartridge (#2671) 
* update expected results due to older SVG changes

* add the new molhash to the cartridge

* cartridge version bump

* changes in response to review
 2019-10-10 10:13:49 -04:00
Jan Holst Jensen
6c1dc44310 Fix for Issue #2174. (#2175) 
* 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) 
* 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. 
* 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