Commit Graph

8 Commits

Author SHA1 Message Date
Paolo Tosco
0edde326ac - Restore mol writing functions in the RDKFuncs module (#7544)
- Add a couple of tests to avoid similar regressions in the future

Co-authored-by: ptosco <paolo.tosco@novartis.com>
2024-06-21 05:51:18 +02:00
Greg Landrum
253f172353 Allow identification of chemistry problems (#2587)
* add AtomValenceException

* refactor a bit and add KekulizeException

* add copy ctor and copy() method

* add detectChemistryProblems

* add getType() method
want to be able to get the type of the exception without requiring doing a bunch of dynamic casts

* first pass at exception inheritance/translation
needs some cleanup and expansion, but this does pass all tests.

* cleanup and finish the python wrappers for the new exceptions

* make sure things are truly polymorphic

* wrap shared_ptrs of the new exception types

* expose DetectChemistryProblems()

* get the java wrappers building again

* transfer those changes to the c# wrapper

* add detectChemistryProblems()
and deal with the fun fun exception inheritance things that ensue

* response to review
2019-08-28 14:15:55 -07:00
Greg Landrum
0c9ca8d5aa Fixes #2532 (#2533) 2019-07-08 15:13:41 -04:00
Greg Landrum
a102eaf932 Add options for substructure searching (#2254)
* first pass at adding a SubstructMatchParameter struct

* start moving the rest of the backend to use the parameters

* backend at least mostly moved over

* add aromaticMatchesConjugated
add tests

* switch over the MolBundle too
Add templates to reduce duplicated code

* support older compilers

let's see if it works...

* add SubstructMatchParameters to Python wrapper

* remove some deprecations and warnings

* damn compilers

* parameter support for bundles in python wrapper

* add the parameters to the java wrappers

* response to review
2019-02-08 09:10:10 -05:00
Greg Landrum
5f6650306e Fixes #1837 (#1839)
* Fixes #1837

* do not expose the takeOwnership forms of addAtom and addBond
2018-04-26 16:02:21 -04:00
Greg Landrum
3e86211806 another test 2012-02-26 10:17:07 +00:00
Greg Landrum
aeaf84e4cb work on getting the stuff in java 2012-02-26 10:05:44 +00:00
Greg Landrum
c7ef21088b add initial version of new swig wrappers 2011-04-07 05:22:00 +00:00