107 Commits

Author SHA1 Message Date
Greg Landrum
b55376f284 Adds more options to adjustQueryProperties (#3235)
* add documentation

* backup

* first pass at 5-rings working

* add a static method to initialize an empty parameter object

* expose static method to python

* additional testing

* support the single bond adjustments

* cleanup

* preserve the symbol used in the query from a CTAB

* support the way the MDL code adjusts five-ring aromaticity in query rings

* in-code documentation

* while we're at it, cleanup the way Q and A atoms are handled in the v3k parser

* changes in response to review

* make this C++14 again.

* change in response to review
2020-06-22 09:17:50 -04:00
Greg Landrum
edd922c99c Cleanup warnings from clang-10 (#3238)
* stop returning local memory in exceptions

* remove a couple unnecessary copies in loops

* fix a bug in the way the default MMFF aromatic parameters are constructed

* remove a bunch of loop-variable warnings

* remove a bunch of clang warnings

* disable clang warnings in python wrappers

* remove some warnings when building the python wrappers
2020-06-19 17:16:22 -04:00
Manan Goel
2a413a9399 Fixes #3150 (#3166)
* Fixes #3150
Fixes removeHs removing Hydrides by adding a removeHydrides flag to RemoveHsParameters.
If removeHydrides is false, Hydrogen atoms with formal charge -1 and degree less than or equal to 1 are kept
removeHydrides is kept true by default

* Made suggested changes
Removed extraneous comments and redundant code
Added tests for both ```removeHydrides = true``` and ```removeHydrides = false```
Added tests that ```removeAllHs()``` also removes hydrides
Exposed ```removeHydrides``` parameter to python

* Explicity Added removeHydrides=true in removeAllHs
Corrected typo for removeHydrides

* make formatting consistent

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>
2020-05-19 14:12:53 +02:00
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
Ric
8dd2ce446c Address issue #2890 (#3015)
* add fix

* add tests
2020-03-21 14:01:54 +01:00
wvandertoorn
005688c157 phosphine&arsine chirality support isAtomPotentialChiralCenter() (#3018)
- Add tests for phosphine and arsine chirality
- Add support to isAtomPotentialChiralCenter()
  Accept both 2 (implicit H), 3 and 4 coordinate P and As atoms as potential
chiral centers
2020-03-21 04:59:16 +01:00
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