Commit Graph

2 Commits

Author SHA1 Message Date
Greg Landrum
a2767d9f7d Allow custom post-match filters for substructure matching (#2927)
* backup, does not work

* working on the C++ side

* backup

* fix the API

* document the new functionality

* improve that example

* final bit of cleanup

* switch to std::function
2020-02-04 11:22:38 -05:00
Greg Landrum
a102eaf932 Add options for substructure searching (#2254)
* first pass at adding a SubstructMatchParameter struct

* start moving the rest of the backend to use the parameters

* backend at least mostly moved over

* add aromaticMatchesConjugated
add tests

* switch over the MolBundle too
Add templates to reduce duplicated code

* support older compilers

let's see if it works...

* add SubstructMatchParameters to Python wrapper

* remove some deprecations and warnings

* damn compilers

* parameter support for bundles in python wrapper

* add the parameters to the java wrappers

* response to review
2019-02-08 09:10:10 -05:00