{ "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/2009/04/13/rednael-cdk-git-for-rajarshis-patches.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/rde9j-mn382", "url": "https://chem-bla-ics.linkedchemistry.info/2009/04/13/rednael-cdk-git-for-rajarshis-patches.html", "title": "Rednael, CDK Git for Rajarshi's patches, PubChem SDF", "content_html": "

Short blog item about some CDK Git updates. Could not get sleep, so might as well spend that time on\nCDK hacking, not? Reason why I actually could not catch sleep was the news that PubChem\nSD files are not regular MDL SD files, but use custom extensions, for example, for dative bonds (see\nthis PDF). This surely explains the weird things I have seen,\nbut, unfortunately, the big SDF button on PubChem does not warn about that. Anyway, thanx for Wolfgang for informing about that\ncustomization!

\n\n

So, instead I hacked a bit on the CDK, which was about time. Last two weeks have been really busy with finding a new house (which we did),\nand writing two big grant applications (about done). Finally time for cleaning up my TOREPLY list on Gmail. I picked the request of\nRajarshi to put online some of his patches, which are now available from\npele.farmbio.uu.se/git/rajarshi.git, where you will\nfind four of his patches ready for review:\nfp2d, pcore, pubchemfp and cleanpt. These are really interesting patches!

\n\n

That brings me to the last thing for today: Rednael.\nLeander (a nickname already reserved, so reverse used) is an\nIRC bot for the #cdk channel which reports us of commits to our main Git repository.\nBack in the old SVN days (time goes so fast :), we had the CIA (Langley?) use there equipment to monitor SVN commit,\nand report those online and on IRC, but Git is too advanced for them, apparently. So, I wrote\nmy own little bot to do it (see earlier link to GitHub). It can monitor multiple channels and report about multiple RSS feeds per\nchannel. Thus, it is actually not restricted to Git commits alone.

", "summary": "Short blog item about some CDK Git updates. Could not get sleep, so might as well spend that time on CDK hacking, not? Reason why I actually could not catch sleep was the news that PubChem SD files are not regular MDL SD files, but use custom extensions, for example, for dative bonds (see this PDF). This surely explains the weird things I have seen, but, unfortunately, the big SDF button on PubChem does not warn about that. Anyway, thanx for Wolfgang for informing about that customization!", "date_published": "2009-04-13T00:00:00+00:00", "date_modified": "2009-04-13T00:00:00+00:00", "tags": ["cdk","git","pubchem"], "authors": [ { "name": "Egon Willighagen", "url": "https://orcid.org/0000-0001-7542-0286" } ] } ] }