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update SmartCyp to CDK 2.9 (or better) #22
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Source code: http://smartcyp2.sund.ku.dk/download.php |
Also needs the JChemPaint-originating rendering stack, but that is actually part of the CDK. |
Downstream users: Bioclipse (Bacting!) and this: https://github.com/christinadebruynkops/GLORYx/tree/a1f4a8246e09eb971aac88d29123f59f2ad33944 |
We're running into character encoding issues:
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I started this monitoring report: https://github.com/cdk/nwo-openscience-2024/blob/main/monitoring/smartcyp.md |
Update to CDK 2.1 fails with a missing dependency:
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Update to CDK 2.2 fails with the following, which will be fixed when I further clean up the use of builders and a single (
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Task: #26 |
@tdudgeon, this would be a good time to give the new a first spin. |
Look up past code examples: #30 |
SmartCyp uses the 1.4 API and 1.5+ can't be used.
https://smartcyp.sund.ku.dk/mol_to_som
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