On Tuesday 30 August 2005 11:48 am, Rajarshi Guha wrote: > On Tue, 2005-08-30 at 11:24 +0200, Egon Willighagen wrote: > > with respect to Kat [1], a full text search/index program for the KDE > > desktop environment [2], I'm writing a command line tool to convert a > > chemistry document into a text only version, as helper for Kat [3]. In a > > very crude setup, this sort of comes down to ripping out all chemistry :) > > > > Seriously, I welcome very much some discussion here on what information > > you would like to preserve in a ASCII (text/plain) version of a chemistry > > document? Please indicate the file format, when making comments. Some > > documents contain more information than others (e.g. PDB vs. XYZ :). > > When you mention chemistry document does this mean documents with > chemical content in them or do you mean structure (and other types) of > chemical data files?
Mostly structure data... PDB, XYZ, MDL molfiles, etc... Word documents etc are covered by other Kat fulltext search plugins. (Good point to clear up). > If the former then along with the text, if structures could be converted > to SMILES that would be useful. Similarly, reactions could be converted > to a similar format. I don't think indexing SMILES makes much sense, as you don't know which canonicalisation is used, and Kat does not have any structure draw facility anyway... Or am I missing your point? Egon ------------------------------------------------------- SF.Net email is Sponsored by the Better Software Conference & EXPO September 19-22, 2005 * San Francisco, CA * Development Lifecycle Practices Agile & Plan-Driven Development * Managing Projects & Teams * Testing & QA Security * Process Improvement & Measurement * http://www.sqe.com/bsce5sf _______________________________________________ Jmol-users mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-users
