Commit Graph

3 Commits

Author SHA1 Message Date
Eisuke Kawashima
be9349b3bb Correct TEST_CASE tags for Catch2 (#3069)
https://github.com/catchorg/Catch2/blob/v2.1.2/docs/test-cases-and-sections.md#tags
2020-04-08 15:43:38 +02:00
Greg Landrum
abadada1a2 Parse and handle the stereoCare or STBOX flags in CTABs (#2917)
* get fileparsers catch tests building faster
should use this same approach across all of the catch2 tests

* Fixes #2916

* support parsing of STBOX for atoms and bonds in v3K mol files
add molStereoCare to common_properties

STBOX is translated to the molStereoCare property

* add stereocare support to adjustQueryProperties
make building the catch2 tests faster for the GraphMol package

* copy in AdjustQueryParameters JSON parsing from adapter.cpp
(That still needs to be ported to use the new code)

* get the cartridge using the new parsing code

* update test to reflect new parser behavior

* add a v2000 test

* changes in response to review
2020-02-03 15:55:57 -05:00
Greg Landrum
180c15fe0e support reading/writing atom props from SD files (#2297)
* first crude pass

* fix a deprecation

* change naming scheme, support bools

* add standalone function

* add a default value for missings

* support long lines

* stupid typo

* make operator[] work

* revisit missing value handling

* modify missing value handling

* switch to an alternate scheme for specifying missing values

* clang-format

* First pass at property list parser
still needs more tests

* add test for processMolPropertyLists

* get this working as part of the ForwardSDMolSupplier

* first pass at python wrappers and tests

* clang-format run

* add creation of property lists at the mol level

* wrap long lines on output

* remove PoC implementation

* fix python wrappers

* remove out-of-date reference to the Python PoC

* changes in response to review
2019-03-03 13:17:13 -05:00