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JonasSchaub

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Commits on Sep 29, 2025

• a bit of refactoring and linting in the ALogPDescriptor class

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• a bit of refactoring in the ALogPDescriptor class

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Commits on Sep 26, 2025

• a bit of code formatting and refactoring

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• makes SmallRingDescriptor threadsafe

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Commits on Sep 23, 2025

• makes ALogPDescriptor threadsafe

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• makes Wiener numbers descriptor threadsafe

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Commits on Sep 11, 2025

• adds the Sugar Detection Utility and fixes a few things in the Sugar Removal Utility

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Commits on Sep 1, 2025

• makes LargestPiSystemDescriptor use an internal visited array instead of IChemObject flag VISITED for safe parallelisation

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Commits on Aug 14, 2025

• fixes issue with path-dependent conjugated system detection if allenes are involved

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Commits on Feb 10, 2025

• only copies and tests formal charge now, not (partial) charge

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• copies charge and formal charge from original atom to FG atom and also tests for it in test cases

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Commits on Sep 19, 2024

• add test scope to cdk-silent dependency

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Commits on Sep 16, 2024

• Merge branch 'main' into dev-jonas-sugar-removal

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Commits on Sep 13, 2024

• added example usage in class doc; delegated saturation with implicit hydrogens to user; refactoring and doc corrections

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• Removed the flagging of sugar-containing return values

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Commits on Sep 12, 2024

• Switched to CDK logger, disconnected input structures are now treated, reduced runtime exceptions further (only used once for parameters of the public methods now)

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Commits on Sep 11, 2024

• Continued overhaul, i.e. do not use cloning, do not use runtime exceptions so much, make more methods and fields protected, etc.

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Commits on Sep 10, 2024

• Mostly refactoring

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• Overhaul of test class

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Commits on Sep 9, 2024

• Merge branch 'main' into dev-jonas-functional-groups

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• Added note about John's suggestions for further improvements, so that they are not lost

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• Finished doc checking and formatting

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Commits on Sep 5, 2024

• More doc updates; specifically updated the example code for the new aromaticity API;

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Commits on Sep 2, 2024

• Doc update and renamed isDissallowedElement() to isAllowedElement()

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• More doc updates;

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Commits on Aug 30, 2024

• small doc updates

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• Remove unused import

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• add author

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• Merge branch 'main' into dev-jonas-functional-groups

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• Resolve merge conflict;

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• Merge pull request #1 from cdk/funcgrp-cleanup

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Commits on Mar 21, 2024

• small doc fix for cdkAllowingExocyclic()

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Commits on Feb 20, 2024

• Added more tests;

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• Reordering of methods;

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• Used new Elements.isMetalloid() functionality to replace some public methods;

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