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The Chemistry Development Kit
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Commits
: Listings
Analyzed
about 1 year
ago. based on code collected
about 1 year
ago.
Jan 16, 2023 — Jan 16, 2024
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Make sure Sgroups attached to reactions get passed through and emitted in CXSMILES.
John Mayfield
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about 1 year ago
Fix a minor issue with an abbreviation like -NnButBu. Currently this was parsed as "nBut" but the "t" (tert) should be part of the next token.
John Mayfield
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about 1 year ago
New author
Egon Willighagen
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about 1 year ago
Fix and issue with contraction on terminal attachment points.
John Mayfield
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about 1 year ago
Merge pull request #1027 from tylerperyea/main
John Mayfield
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about 1 year ago
Update CIPToolTest.java
Tyler Peryea
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about 1 year ago
Merge pull request #1 from tylerperyea/patch-1
Tyler Peryea
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about 1 year ago
Merge branch 'main' into patch-1
Tyler Peryea
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about 1 year ago
added test
Tyler Peryea
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about 1 year ago
Update CIPLigandRule.java
Tyler Peryea
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about 1 year ago
Merge pull request #1026 from egonw/updated/deps
John Mayfield
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about 1 year ago
CMLXOM 4.6
Egon Willighagen
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about 1 year ago
Updated to Jena 4.10 (and slf4j 2.0.9 here too)
Egon Willighagen
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about 1 year ago
Updated slf4j
Egon Willighagen
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about 1 year ago
Updated JUnit to 5.10.1
Egon Willighagen
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about 1 year ago
Fixes #1024 - we should perhaps rework the CDK radical representation to preserve the spin multiplicity better
John Mayfield
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about 1 year ago
Merge pull request #1014 from cdk/Java21
John Mayfield
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about 1 year ago
Switch to Eclipse Temurin distribution
John Mayfield
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about 1 year ago
Merge pull request #1019 from egonw/featue/fatalIO
John Mayfield
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over 1 year ago
Added an API for fatal IO errors
Egon Willighagen
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over 1 year ago
Fixes https://github.com/cdk/depict/issues/76. We do not like -C=CO as an abbreviation.
John Mayfield
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over 1 year ago
Add Java 21 to CI
John Mayfield
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over 1 year ago
Avoid mocking on this method, use latest version of Surefire plugin.
John Mayfield
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over 1 year ago
Merge pull request #1012 from cdk/mdlv3000-mapidx
John Mayfield
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over 1 year ago
Add a test case
John Mayfield
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over 1 year ago
Read the atom-atom mapping info from a V3000 file.
John Mayfield
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over 1 year ago
Fix the CDK C.plus atom type, there was already comment in the test that showed this was wrong.
John Mayfield
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over 1 year ago
When atoms/bonds are aware of the container they are in - it is useful to be able to create them from the molecule directly. Not only this is more efficient but it avoids some awkwardness with the addAtom/Bond semantics. Default implementations have added.
John Mayfield
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over 1 year ago
Merge pull request #1009 from cdk/undirected-arrow
John Mayfield
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over 1 year ago
Disable this unstable test.
John Mayfield
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over 1 year ago
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