Commit Graph

7 Commits

Author SHA1 Message Date
Greg Landrum
b797137341 Make TautomerQuery serializable (#5248)
* add serialization to the TautomerQuery

* add to python wrapper

* changes in response to review

* put TautomerQueryCanSerialize in Python wrappers

* include serialization build dependency
2022-05-04 14:31:50 +02:00
Eisuke Kawashima
27f711a658 Run clang-tidy (readability-braces-around-statements) (#4977)
https://github.com/rdkit/rdkit/pull/3024#discussion_r526549843
2022-03-10 08:00:10 +01:00
Eisuke Kawashima
11532089de Run clang-format against cpp (#4358) 2021-10-20 04:25:27 +02:00
Greg Landrum
3193b76d8c cleanup some compiler warnings (#4521)
* cleanup some clang warnings

* get rid of some VC++ warnings
2021-09-16 04:34:40 +02:00
Brian Kelley
d9033e4626 Fixes #3821 copy constructor by making the template molecule a shared… (#3822)
* Fixes #3821 copy constructor by making the template molecule a shared pointer

* Pushed a commit by accident, reverting

* Copy constructor now does a deep copy

* Add operator= test and ensure deep copies of template

* Update Code/GraphMol/TautomerQuery/catch_tests.cpp

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>

* Remove extraneous .get()'s

* Add better testing names for catch test

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>
2021-02-23 07:41:59 +01:00
jones-gareth
aa4d5dc22c Fixes for aromatic bond fuzzy queries (#3328)
* C# wrapper for fragmentMolOnBonds

* Fix failing tautomer query test

* Fix ChemTransforms.i

* SmartsWriter fix
2020-08-10 05:00:19 +02:00
jones-gareth
21a8a263bd Tautomer search (#3205)
* TautomerQuery class

* working test

* Comment header

* Merge with master. Greg's suggestions. More tests. Python wrapper

* Updated Pattern Fingerprints to merge with master. Reset email

* Java/C# wrappers. Java test

* Java/C# wrappers. Java test

* Java/C# wrappers. Java test

* Greg suggestions of 6_2_2020

* Explicit types in Java TautomerQueryTests class

* Update Code/GraphMol/QueryOps.h

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>

* get windows dll builds working

* Removed tautomer query wrappers from RDKit namespace

* Fixes from evaluation

* Template molecule identification fix. Greg's suggestion

* Final check search functor for evaluating template matches as they are found

Co-authored-by: Gareth Jones <gjones@glysade.com>
Co-authored-by: Greg Landrum <greg.landrum@gmail.com>
2020-06-24 17:27:40 +02:00