From: peter murray-r. <pm...@ca...> - 2007-08-03 13:38:14
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At 08:40 03/08/2007, Jean Br=E9fort wrote: >Le lundi 30 juillet 2007 =C3 06:58, Peter=20 >Murray-Rust a =C3=A9crit : > If you look at >=20 >http://wwmm.ch.cam.ac.uk/crystaleye you will=20 >see > how we translate CIF to CML without loss.=20 >So > anything in a CIF can be held in CML.=20 >Thanks for the link. > We use the CIF=20 >dictionaries as they are VERY > widely used and=20 >this would certainly be the best > place to=20 >start rather than creating a new scheme. There=20 >is already a cif format plugin in OpenBabel.=20 >What is needed now is support for space groups,=20 >and the question was about the format to store=20 >the descriptions of the various space groups in=20 >BODR. The proposed format was: <group id=3D"1"=20 >HM=3D"P 1" Hall=3D"P=20 >1"> <transform>x,y,z</transform> </group>=20 ><group id=3D"2" HM=3D"P -1" Hall=3D"-P=20 >1"> <transform>x,y,z</transform>=20 ><transform>-x,-y,-z</transform> </group> Note=20 >that it does not need to be cml since it will=20 >not be mixed with other data, but cml would=20 >probably be better for consistency. > The=20 >CIF2CML software is Open - I am not sure >=20 >whether it's on Sourceforge so have copied in=20 >Nick Day Open or free? If it is just Open, I=20 >should even not take a look at any line of code=20 >from it. > If this isn't enough let me know. By "Open" for software I mean it uses an OSI=20 licence. This requires that it is also=20 monetarily free. If you mean "free" as in GPL=20 (i.e. not LGPL) - i.e. viral - then it isn't.=20 Most of the chemical "Open Source" community does=20 not use GPL and this practice is in line with=20 them. The only codes I know of that use GPL with=20 CML are OpenBabel and ghemical (I think). If this is an issue, please let me know. I am=20 always ready to consider whether I need to consider different viewpoints. Software and data are treated differently. The=20 data under crystaleye use the Open Knowledge=20 Foundation licence (http://www.okfn.org). If this=20 is an issue please let us know. P. The words "free" and "open" cause many problems=20 as people understand them differently. Many=20 publishers use "open access" to mean=20 "free-to-read" which is not compliant with the Open Access definition. > Best regards, Jean=20 > -------------------------------------------------------------------------= =20 > This SF.net email is sponsored by: Splunk Inc.=20 > Still grepping through log files to find=20 > problems? Stop. Now Search log events and=20 > configuration files using AJAX and a browser.=20 > Download your FREE copy of Splunk=20 > now >> http://get.splunk.com/=20 > _______________________________________________=20 > cml-discuss mailing list=20 > cml...@li...=20 > https://lists.sourceforge.net/lists/listinfo/cml-discuss Peter Murray-Rust Unilever Centre for Molecular Sciences Informatics University of Cambridge, Lensfield Road, Cambridge CB2 1EW, UK +44-1223-763069=20 |