Commit Graph

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
4c0a99f2ad Add multithreaded pattern/fp generator (#2973)
* Add threaded pattern generator to help speed up library creation

* Add size to FPHolderBase

* Add more complete python wrapper, fix leak in doctest

* Add basic usage test for addPatterns, fix I/O leak

* Add basic test for trusted smiles

* Actually add the new code

* Export addPatterns on windows

* Try fixing the cartridge build

* Change pattern_factory to PatternFactory

* Change boost::ref to std::ref
2020-03-04 09:41:03 -05:00