Commit Graph

4 Commits

Author SHA1 Message Date
Greg Landrum
aa336f3faf Get the wrappers working with SWIG 4.0 (#5795)
* extend the allowed valences of the alkali earths
make it possible to have preferred and arbitrary valence states (I thought this already worked)

* backup

* maybe needed

* copy in some swig3 files;
at this point the tests all work

* remove SWIG version lock

* changes in response to review
2022-12-10 07:13:55 +01:00
Brian Kelley
6a16d64169 Adds KeyFromPropHolder to hold user defined indices (#4571)
* Adds KeyFromPropHolder to hold user defined indices

* Add missing file

* I hate swig.  Had to move keyholder classes into main header file, yuck.
But I added tests, so yay?

* Remove removed dependency

* Fix borked test

* Make consistent getKeys function, fix constness

* Fix overloaded call

* Remove GetKey/s from SubstructLibrary
2021-10-02 08:17:50 +02:00
Brian Kelley
c8aa10c80f Add tautomer query to the substructlibrary (#3808)
* Fixes #3797

* [WIP] Add tautomer queries to the substruct library

* Add TautomerQuery to CMake

* Add missing TautomerQuery functions, python wrapper and tests

* Add python wrappers for Substruct Library Tautomer Queries

* Explictly label non-const pattern function now that we have both

* Use boost::shared_ptr not std::shared_ptr

* Fix java builds

* One more try to fix java builds

* Fix Java Tests

* Run clang format

* Reenable tests

* Fix annoyingly stupid bug and annoying commit of debug code

* Fix documentation

* reenable ifdef threadsafe check

* Throw warning and perform tautomer search instead of bailing with incorrect fingerprints

* Simplfy api with templates

* Fix SubstructLibrary java issues

* minor API cleanup

* simplify the SWIG wrappers

Co-authored-by: Brian Kelley <bkelley@relaytx.com>
Co-authored-by: greg landrum <greg.landrum@gmail.com>
2021-03-05 04:56:20 +01:00
Brian Kelley
af6d413ccc Exposes substructlibrary to swig (#2337)
* SWIG wrap SubstructLibrary

* Fix tests

* Fix virtual overload for tagAtoms

* Add SubstructLibrary to swig
2019-03-12 16:35:22 +01:00