rdkit

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Iren Azra Azra Coskun 9c77556bf3 Support Pseudoatoms like Pol and Mod in the RegistrationHash (#6175 )

* Stop using GetCanonicalSmiles

* SHARED-8633: Delete _GetCanonicalSmiles and remove unwanted cx extensions from tautomer has using rdkit functions

* Adding tests for matching and non-matching pseudoatom hashing cases

* SHARED-8633: Adding a test to ensure that passing in data field names allows data sgroups to be included in the hashing process

* SHARED 8633: small naming improvement

* Revert "SHARED-8633: Adding a test to ensure that passing in data field names allows data sgroups to be included in the hashing process"

This reverts commit 8f163ec1f7.

* Using a global variable for default cxflags

* Issue 6224: Adding a new optional parameter to the rdMolHash.MolHash function to allow customization of CXSmiles extensions. Also changed RegistrationHash.py tautomer hash calculation to use this new functionality

* Issue 6224: Extended CXSmile extension customization functionality to all the relevant functions in hashfunctions.cpp

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Co-authored-by: Iren Azra Coskun <coskun@Irens-MacBook-Pro-2.local>

2023-03-30 08:05:26 +02:00

Catalogs

small changes to get the RDKit to build with C++20 (#5581 )

2022-09-21 16:36:24 +02:00

ChemicalFeatures

Support Python 3.11 (#5994 )

2023-01-24 18:16:26 +01:00

cmake

Fix invocation of pytest (#5703 )

2022-10-28 12:54:24 +02:00

DataManip

Run clang-format against cpp (#4358 )