Commit Graph

3 Commits

Author SHA1 Message Date
Gareth Jones
31de6b09fb Added fingerprints to GeneralizedSubstruct search and extended SWIG wrappers (#6991)
* Added fingerprints to GeneralizedSubstruct search

* Small change to fire tests

* Edits from code review

* Updated swig - newobject not required for GeneralizedSubstruct fingerprint methods

* GeneralizedSubstruct only supports unique_ptr in SWIG4.1
2023-12-19 04:44:06 +01:00
Greg Landrum
908e47cc03 support generalized substructure search in the SubstructLibrary (#6835)
* support generalized substructure search in the SubstructLibrary

* simplify namespaces

* support the new functionality in the swig wrappers

* update mac swig version in CI

* ensure swig4

* switch mac_java ci builds to conda-forge

* change in response to review

* add copy ctor to extendedquerymol

* Back to the way it was
2023-11-01 14:55:28 -04:00
Greg Landrum
e944b8e9cb Add support for generalized substructure searching (#6443)
* bring over XQMol.h

* bring XQMol over for a separate PR

* backup... need to move these files

* refactor

* substruct

* oops

* testing basics

* basic tests

* more test

* more testing

* add empty() method to MolBundle

* easy creation of ExtendedQueryMols

* SRU test

* reorg

* the MolEnumerator should clear out residual reaction properties

* support to/from JSON

* cleanup

* first past at python wrappers
put the new code in a namespace

* less stupid names
more tests

* undo some unnecessary changes

* remove compiler warning

* release GIL during hasSubstructMatch too

* support adjustQueryProperties

* support toggling which operations apply

Fix the tautomer tests to include a molecule which actually requires the tautomer matching
2023-06-22 10:54:35 +02:00