Comments on: CML & The Importance of Documentation http://dbachrach.com/blog/2006/07/cml-the-importance-of-documentation/ a developer blog Fri, 23 Jul 2010 18:23:59 -0700 http://wordpress.org/?v=2.9.2 hourly 1 By: Geoff Hutchison http://dbachrach.com/blog/2006/07/cml-the-importance-of-documentation/#comment-148 Geoff Hutchison Thu, 17 Aug 2006 20:57:30 +0000 http://dbachrach.com/blog/2006/07/cml-the-importance-of-documentation/#comment-148 I didn't come across your comments until today... As Egon mentioned, there's quite a large user community around CML -- surprising you didn't turn up CDK or Open Babel, which can both generate (and parse) compliant CML. Of course Open Babel will also read GAMESS and Gaussian files and generate CML for you -- no need for a Perl script. I do agree with you that there is a lack of a "CML examples" repository. Well, there are some in the CML repository, but they tend to emphasize esoteric areas of CML which have been added in later revisions. But there's a great open source chemistry community, e.g.: http://blueobelisk.org/ http://blueobelisk.org/planetbo/ Personally, I think you have to consider both the documentation on the net and the authors -- no one can write documentation that covers everything, although some commercial efforts come close (e.g., Apple or Microsoft development sites, Trolltech's excellent Qt documentation...). Good luck! I didn’t come across your comments until today… As Egon mentioned, there’s quite a large user community around CML — surprising you didn’t turn up CDK or Open Babel, which can both generate (and parse) compliant CML.

Of course Open Babel will also read GAMESS and Gaussian files and generate CML for you — no need for a Perl script.

I do agree with you that there is a lack of a “CML examples” repository. Well, there are some in the CML repository, but they tend to emphasize esoteric areas of CML which have been added in later revisions.

But there’s a great open source chemistry community, e.g.:
http://blueobelisk.org/
http://blueobelisk.org/planetbo/

Personally, I think you have to consider both the documentation on the net and the authors — no one can write documentation that covers everything, although some commercial efforts come close (e.g., Apple or Microsoft development sites, Trolltech’s excellent Qt documentation…).

Good luck!

]]> By: Egon http://dbachrach.com/blog/2006/07/cml-the-importance-of-documentation/#comment-147 Egon Sun, 30 Jul 2006 11:46:14 +0000 http://dbachrach.com/blog/2006/07/cml-the-importance-of-documentation/#comment-147 Nice rant about the lack of documentation :), and confirm this is often a problem. It is interesting to note that there is a shift of customs here; in the past one would contact the author of some program, and ask questions, or pointers. With the huge amount of information now freely browsable on the internet we assume this to be the de facto standard, while in many cases it isn't yet. The point: threat CML as an open source project, and talk to the user and developer communities, and do not restrict yourself to lack of or outdated documentation. (E.g. join #cdk on irc.freenode.net) BTW, what trouble did you have? Could I help here? Nice rant about the lack of documentation :) , and confirm this is often a problem. It is interesting to note that there is a shift of customs here; in the past one would contact the author of some program, and ask questions, or pointers. With the huge amount of information now freely browsable on the internet we assume this to be the de facto standard, while in many cases it isn’t yet.

The point: threat CML as an open source project, and talk to the user and developer communities, and do not restrict yourself to lack of or outdated documentation. (E.g. join #cdk on irc.freenode.net)

BTW, what trouble did you have? Could I help here?

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