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The Chemistry Development Kit
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Moderate Activity
Commits
: Listings
Analyzed
2 days
ago. based on code collected
3 days
ago.
Mar 25, 2023 — Mar 25, 2024
Showing page 1 of 599
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Merge pull request #1060 from JonasSchaub/ElectronDonation-small-doc-fix
John Mayfield
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7 days ago
small doc fix for cdkAllowingExocyclic()
Jonas Schaub
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7 days ago
Fix a corner case when depicting cc(C)c
John Mayfield
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13 days ago
Merge pull request #1055 from cdk/update/CITATION.cff
John Mayfield
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17 days ago
Merge branch 'main' into update/CITATION.cff
John Mayfield
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17 days ago
Applied suggested changes
Egon Willighagen
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17 days ago
Merge pull request #1054 from egonw/update/jna-inchi
John Mayfield
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18 days ago
Create CITATION.cff
Egon Willighagen
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18 days ago
Updated JNA-InChI (updating the JNA dependency)
Egon Willighagen
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18 days ago
Add missing import
John Mayfield
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19 days ago
Added the catching and exception of the Intractable exception
Egon Willighagen
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19 days ago
The number of essential/relevant cycles can be exponential for some molecules - e.g. cyclo-phanes.
John Mayfield
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19 days ago
SonarCloud complains if the capturing groups are removed (Group parts of the regex together).
John Mayfield
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22 days ago
Fix test value
John Mayfield
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22 days ago
Address some SonarCloud issues
John Mayfield
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22 days ago
Tests are all now enabled.
John Mayfield
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22 days ago
Reinstate test which is fine but not perfect.
John Mayfield
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22 days ago
Warning message changed
John Mayfield
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22 days ago
Fix an error mesg in the AtomContainer implementation
John Mayfield
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22 days ago
Actually deprecate.
John Mayfield
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23 days ago
Deprecate the method that took in the GraphUtil/EdgeMap cache
John Mayfield
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23 days ago
Some unit tests for the marking of ring/atoms bonds.
John Mayfield
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23 days ago
More efficient determination of ring flags/count.
John Mayfield
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23 days ago
New tests for flags
John Mayfield
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24 days ago
Move the CDKConstants flags to IChemObject.
John Mayfield
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24 days ago
Move the more useful flags to IChemObject we will deprecate and move the others.
John Mayfield
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24 days ago
Improved the ChemObject flags API. We can now directly clear/set a flag without having a branch (if/else). Likewise due to padding a 16-bit integer does not take less space than 32-bit in this case and the 32-bit int is cleaner to work with.
John Mayfield
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24 days ago
Better error message for the most common reason this happens.
John Mayfield
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25 days ago
Fix issues with reference/identity checking.
John Mayfield
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25 days ago
Fix regressions due to bonds being added before atoms
John Mayfield
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25 days ago
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