Paolo Tosco 4451bcde67 Make sure that ResonanceMolSupplier substructure matches are uniquified consistently (#4274) ...

* make sure that ResonanceMolSupplier subtructure matches are uniquified consistently

* Fixes github #4311 (#4312)

* a bit of simple refactoring

* Fixes #4311

- adds getValenceContrib() to QueryBond
- adds hasBondTypeQuery() and hasComplexBondTypeQuery() to QueryOps namespace
- atoms with complex bond type queries now have explict and implicit valences of 0
- adds tests for the above

* add a test

* Support using SubstructMatchParameters in RGD (#4318)

* support substructure search parameters in RGD.
Still needs testing/verification of the enhanced stereo stuff

* test enhanced stereo

* add support to python wrapper

unfortunately some python reformatting got mixed in there.

* addressed comments in review

Co-authored-by: Paolo Tosco <paolo.tosco@novartis.com>
Co-authored-by: Greg Landrum <greg.landrum@gmail.com>

2021-07-13 06:54:07 +02:00

..

testExecs

Unset executable flag

2019-10-10 20:18:43 +09:00

bench.cpp

first pass, using google style

2015-11-14 14:58:11 +01:00

bond-query.cdxml

Unset executable flag

2019-10-10 20:18:43 +09:00

catch_tests.cpp

Run clang-tidy (modernize-use-override) (#4251)

2021-07-01 05:18:56 +02:00

CMakeLists.txt

Fixes #4138 (#4145)

2021-05-18 08:44:12 -04:00

cmd_match.cpp

first pass, using google style

2015-11-14 14:58:11 +01:00

list-query.cdxml

Unset executable flag

2019-10-10 20:18:43 +09:00

regress.txt

Unset executable flag

2019-10-10 20:18:43 +09:00

SubstructMatch.cpp

Make sure that ResonanceMolSupplier substructure matches are uniquified consistently (#4274)

2021-07-13 06:54:07 +02:00

SubstructMatch.h

Run clang-format against header files (#4143)

2021-06-08 07:57:51 +02:00

SubstructUtils.cpp

RGD - a fix for the cubane issue (single target atom matches 2 user R group attachments) (#4002)

2021-05-23 15:16:03 -04:00

SubstructUtils.h

Enhanced generateDepictionMatching2DStructure functionality (#3811)

2021-02-24 05:37:31 +01:00

test1.cpp

Enhanced generateDepictionMatching2DStructure functionality (#3811)

2021-02-24 05:37:31 +01:00

ullmann.hpp

Run clang-format against header files (#4143)

2021-06-08 07:57:51 +02:00

UnitTestSubstruct.py

Issue1071/yapf (#1078)

2016-09-23 04:58:46 +02:00

vf2.hpp

Run clang-format against header files (#4143)

2021-06-08 07:57:51 +02:00