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

..

src/org/RDKit

aded swig output dir

2013-11-03 13:05:51 +01:00

src-test/org/RDKit

Add tautomer query to the substructlibrary (#3808)

2021-03-05 04:56:20 +01:00

CMakeLists.txt

Clean up CMake files (#3417)

2020-11-28 08:00:39 +01:00

GraphMolJava.i

Address #2753 (#3750)

2021-02-15 14:29:04 +01:00

std_list.i

additional functionality required by the knime nodes

2011-04-12 10:09:41 +00:00