{ "version": "https://jsonfeed.org/version/1.1", "title": "chem-bla-ics", "description": "Chemblaics (pronounced chem-bla-ics) is the science that uses open science and computers to solve problems in chemistry, biochemistry and related fields.", "home_page_url": "https://chem-bla-ics.linkedchemistry.info/", "feed_url": "https://chem-bla-ics.linkedchemistry.info/2010/03/05/cdk-133-changes.json", "icon": "https://chem-bla-ics.linkedchemistry.info/assets/images/chem-bla-ics_logo.png", "language": "en", "authors": [ { "name": "Egon Willighagen", "url": "https://orcid.org/0000-0001-7542-0286", "_orcid": "0000-0001-7542-0286" } ], "items": [ { "id": "https://doi.org/10.59350/6809v-0x635", "url": "https://chem-bla-ics.linkedchemistry.info/2010/03/05/cdk-133-changes.html", "title": "CDK 1.3.3: the changes", "content_html": "

The CDK 1.3.3 release does\nnot contain overly many patches, but contains a few interesting ones:

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Summary

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In a brief summary, this release mostly focuses on applying a number of small bug fixes and patches. But there are some things of interest:\nStefan is working on structure generation and rewrote PartialFilledStructureMerger and CrossoverMachine. I introduced some generics magic\nin the reader API which I learned from Arvid in the CDK-JChemPaint patch.\nThis patch removes the need to cast when reading an IChemObject from a file in the readers which have been updated (MDLV2000Reader only at\nthis time). Instead, you can now just type:

\n\n
IMolecule mol = reader.read(new Molecule());\n
\n\n

The list of patches furthermore contains an update of the PubChem reader to support reading of additional fields, and the support of the\nCML @ref attribute in CMLReact (doi:10.1021/ci0502698).

\n\n

But the most interesting bit of this release is to me, that the last few patches are now reviewed and applied to make CDK-JChemPaint compile against a off-the-shelf CDK release (1.3.3 or higher :).

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Authors

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26  Egon Willighagen\n 9  Stefan Kuhn\n 1  Brian Gilman\n 1  Mark Rynbeek\n 1  Miguel Rojas Cherto\n 1  Gilleain Torrance\n
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Reviewers

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This is a new category too, and created using the command git log cdk-1.3.2.. | grep Signed-off | cut -d':' -f2 | cut -d'<' -f1 | sort | uniq -c.\nNot every reviewer signs off commits, and no one other than the current commit right owners actually do this. Everyone is more than invited to check\nthe patch tracker, and review patches give comments if you feel the patch can be improved, or sign it off otherwise (git commit –amend –signoff),\nwhich gives the other reviewers some idea of the state of the patch. Rajarshi did most of the reviewing work of this\nrelease; his contributions are very much appreciated.

\n\n
23  Rajarshi Guha\n 4  Egon Willighagen\n
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References

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Holliday, G. L., Murray-Rust, P., & Rzepa, H. S. (2005). Chemical Markup, XML, and the World Wide Web. 6. CMLReact, an XML Vocabulary for Chemical Reactions. Journal of Chemical Information and Modeling, 46(1), 145–157. https://doi.org/10.1021/ci0502698 CrossRef Scholia
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", "summary": "The CDK 1.3.3 release does not contain overly many patches, but contains a few interesting ones:", "date_published": "2010-03-05T00:00:00+00:00", "date_modified": "2010-03-05T00:00:00+00:00", "tags": ["cdk"], "_references": [ { "url": "https://doi.org/10.1021/ci0502698", "doi": "10.1021/ci0502698" } ], "authors": [ { "name": "Egon Willighagen", "url": "https://orcid.org/0000-0001-7542-0286" } ] } ] }