rdkit

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Greg Landrum b1663052b8 Remove Descriptors as a dependency of many other RDKit libraries (#7700 )

* move mol weight and formula calculators to MolOps and refactor them a bit.
The descriptors are still there and should remain.

* remove other unnecessary dependencies on Descriptors

* Update adapter.cpp

Co-authored-by: Paolo Tosco <paolo.tosco.mail@gmail.com>

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Co-authored-by: Paolo Tosco <paolo.tosco.mail@gmail.com>

2024-08-13 13:22:43 +02:00

Wrap

add HetAtomProtomerv2 (#7253 )

2024-03-17 10:58:47 +01:00

catch_tests.cpp

Shrink the tautomeric zone for the v2 hash of things like imines (#7502 )

2024-06-07 05:09:57 +02:00

CMakeLists.txt

Remove Descriptors as a dependency of many other RDKit libraries (#7700 )

2024-08-13 13:22:43 +02:00

hashfunctions.cpp

Shrink the tautomeric zone for the v2 hash of things like imines (#7502 )