Dear users and developpers, will be here possibility to display or extract information from CML files (similar function as for CIF-iles)? I think about some Echo command with syntax like Label %P. I suppose that extracting info directly from CML files is handy.
There are about 500 Chemical Structures in CML format: http://chem-file.sourceforge.net/ with additional info... eg.: <formula concise=" C 3 H 2 O 1 F 6 "/> <identifier version="InChI/1"> <basic>1/C3H2F6O/c4-2(5,6)1(10)3(7,8)9/h1,10H</basic> </identifier> <name convention="IUPAC">1,1,1,3,3,3-Hexafluoropropan-2-ol</name> <propertyList> <property dictRef="cml:molwt" title="molecular weight"> <scalar dataType="xsd:decimal" dictRef="cml:molwt" units="unit:g">168.0378</scalar> </property> <property dictRef="chemwt:exact_molwt" title="exact molecular weight"> <scalar dataType="xsd:decimal" dictRef="chemwt:exact_molwt" units="unit:g">168.0009840</scalar> </property> <property dictRef="cml:mpt" title="melting point"> <scalar dataType="xsd:decimal" errorValue="1.0" dictRef="cml:mpt" units="unit:celsius">-4</scalar> </property> Yours sincerely Martin Slavik __________________________________ Martin Slavik Department of Chemistry Faculty of Education Technical university of Liberec Halkova 6, 461 17 Liberec Czech Republic ____________________________________ ------------------------------------------------------------------------- This SF.net email is sponsored by DB2 Express Download DB2 Express C - the FREE version of DB2 express and take control of your XML. No limits. Just data. Click to get it now. http://sourceforge.net/powerbar/db2/ _______________________________________________ Jmol-developers mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-developers
