2 Commits

Author	SHA1	Message	Date
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