Commit Graph

7 Commits

Author SHA1 Message Date
Brian Kelley
cf269aa813 Expose CDX support to FileParsers and ChemDraw to SWIG (#8681)
* Fist pass at CDX support

* Enable CDX support for reading (also) in the CDXMLParser API

* Add cdxml test files

* Update swig wrappers for CDXMLFormat and Parameters

* Add constructor to ChemDrawParserParams

* Add Java SWIG support for ChemDraw

* Add chemdraw define to rdconfig

* Add missing chemdraw deps

* Remove direct expat link

* Fix Java linkages for ChemDraw

* Remove bad merge code

* Remove bad merge code

* Fix csharp builds

* Add sniffer for the ChemDraw DataStream

* Include filesystem

* Fix test on windows

* Add more CDX tests

* Ensure streams are open in binary mode to support CDX on windows

* Fix text to show that a Block is the text input, not a file

* Fix CSharp test

* Disable CDX tests when not building chemdraw

* Turn back on chemdraw

* Response to review

* Turn off chemdraw support for the limited external test

---------

Co-authored-by: Brian Kelley <bkelley@glysade.com>
2025-08-29 04:39:22 +02:00
Gareth Jones
21df90304a Add getUIntVectProp to RDProps (#7507) 2024-06-23 07:01:07 +02:00
Greg Landrum
18eb648d56 Expose the property pickle options to SWIG (#7448)
* support pickle params in SWIG wrappers
csharp tests need to be tested

* make that work with csharp too
2024-05-24 07:37:06 +02:00
Gareth Jones
930c7d6345 Handle query atoms and bonds in SWIG wrappers (#7431)
* Query atom information in swig

* Atom query swig wrapping working

* SWIG wrapper for queries

* Add match to QueryAtom and QueryBond

* CShart test

* Added Java test

* Replace var with type for Java test

* Apply suggestions from code review

Co-authored-by: Paolo Tosco <paolo.tosco.mail@gmail.com>

* Update Code/JavaWrappers/Queries.i

Co-authored-by: Paolo Tosco <paolo.tosco.mail@gmail.com>

* Apply suggestions from code review

Co-authored-by: Paolo Tosco <paolo.tosco.mail@gmail.com>

* Get SWIG build working again

* Remove trailing whitespace from Queries.i

* Update Queries.i to use shared_ptr

* small simplification

* remove boost::make_iterator from ROMol.i

* further simplification

---------

Co-authored-by: Paolo Tosco <paolo.tosco.mail@gmail.com>
Co-authored-by: ptosco <paolo.tosco@novartis.com>
2024-05-23 07:18:49 +02:00
Gareth Jones
7ec4661f84 C sharp rascal mcs wrapper (#7390)
* Added Wrapper Files

* Addd interface file

* Edited interface file

* Rascal SWIG wrapper finished

* Remove from Java wrapper

* add java wrappers too

* Update GraphMolCSharp.i

* Update Code/JavaWrappers/RascalMCES.i

Co-authored-by: Paolo Tosco <paolo.tosco.mail@gmail.com>

* Update Code/JavaWrappers/RascalMCES.i

Co-authored-by: Paolo Tosco <paolo.tosco.mail@gmail.com>

---------

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>
Co-authored-by: Paolo Tosco <paolo.tosco.mail@gmail.com>
2024-05-05 05:52:24 +02:00
Gareth Jones
3919b7f41a Added MolStandardize to C# wrappers with test (#7351) 2024-04-11 16:17:32 +02:00
Gareth Jones
f99155c325 C# Build Net6 library and tests using cmake (#7326)
* Dotnet core build and test for RDKit

* Cmake dot net build and ctest working on windows

* Remove old Linux mono build

* Update to net8 and create RDK_BUILD_DOTNET_CSHARP_TESTS flag
2024-04-08 14:15:05 +02:00