Ric bb3bdb01ea Fix some chirality issues in SMARTS writing/parsing (Issues #2565 & #2568) (#2570) ...

* forward doIsomericSmiles

* added test for #2565

* fix for my snippet

* update test with Greg's comments

* add braces for readability to MolMatchFinalCheckFunctor

* small refactors: abstract label checking, while/size, final check

* merge loops reading order of bonds -- all tests pass

* fix chiral-lead fragments, allow frags w. degree < 3

* add new test, update old

* add test, update old

* fix (inocuous) bug with ranks assignment in MolToSmarts

* start SMARTS with first non-chiral atom

* use smart pointers in test

* reenable doIsomericSmiles

* update patch for #2594

* remove faulty fragments matching

* review tests, remove wrong flip

2019-10-03 15:33:46 +02:00

20 KiB

Raw Blame History

View Raw