Commit Graph

6 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
Ric
6224a42516 Build warnings revisited (#2318)
* unused vars in bison parser cleanup

* initialization order in TopologicalTorsionGenerator

* unused params in SLN bison

* sln flex unused params

* throwing destructor in TDTWriter

* signed comparison in substructmethods

* unused input param in smiles/smarts bison

* unused ms param in sln bison

* signed comparison in FingerprintGenerator

* store return of fscanf in StructCheckerOptions

* unreferenced var in catch

* uninitialized value in FileParserUtils

* avoid override overload warning in MolDraw2DSVG

* non-final overrides in Validate.h

* unused static var in Avalon

* unused vars in catch blocks

* make AvalonTools avalonSimilarityBits & avalonSSSBits const int

* assert fscanf result in StructCheckerOptions
2019-03-08 16:42:54 +01:00
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
Greg Landrum
2738c35178 Fixes #1903 (#1971)
* Fixes #1903

* update SWIG bindings too
2018-07-25 09:14:17 +02:00
Paolo Tosco
c08ea49bda - enable building DLLs on Windows (#1861)
* - enable building DLLs on Windows

* - export.h and test.h are now auto-generated by CMake
2018-05-16 08:42:41 +02:00
Greg Landrum
6ed76d9fff Expose the MolBundle to python (#1583)
* backup

* initial mol bundle wrapper

* Move the substructure matching wrapper code to a template header file to clean stuff up.

* update python docs
2017-09-26 13:00:53 -04:00