rdkit

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Files

Greg Landrum a8c8e9a8e1 Add canonicalization of stereo groups (enhanced stereo) (#6051 )

* add function to canonicalize enhanced stereo representations

* use enhanced stereo in canonicalization

* Fixes #6045
enables the doc tests for EnumerateStereoisomers.py
Re-enables the BRICS tests

* some things work... tests need to be updated

* c++ and python tests pass

* update expected psql results

* run the canonicalization on SMILES generation;
c++ and python tests pass

* cartridge and java tests pass

* update doctests

2023-02-08 04:21:51 +01:00

Wrap

Add canonicalization of stereo groups (enhanced stereo) (#6051 )

2023-02-08 04:21:51 +01:00

catch_tests.cpp

Add canonicalization of stereo groups (enhanced stereo) (#6051 )

2023-02-08 04:21:51 +01:00

CMakeLists.txt

make the catch tests build faster (#5284 )

2022-05-17 04:39:33 +02:00

hashfunctions.cpp

stop caching ring-finding results (#5955 )