<?xml version="1.0" encoding="UTF-8"?>
<?xml-stylesheet type="text/xsl" href="http://www.xml-cml.org/docml/stylesheets/xhtml_ie.xslt"?>
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<!-- ***** chimeral - adj : being or relating to or like a chimera; ***** -->
<!-- ******************************************************************** -->
<!-- * Thanks to Henry Rzepa + Peter Murray-Rust for help + supervision * -->
<!-- ******* Michelle Osmond for Perl guruness + proof reading and ****** -->
<!-- *** not least the Chemical Structure Association (SA) for funding ** -->
<!-- ******************************************************************** -->
<!-- ******** Questions or comments to me at karne@innocent.com ********* -->

<!-- 1 - You must use IE5+ with the Chime and Adobe SVG plugins installed to view this -->

<!-- 2 - Since namespace URL are used, you must be also online to read this document -->

<!-- 3 - The 'docml' namespace is used for the XML document language. This is used to demonstrate how a fully working mixed XML document can be put together. This article is however  not intended as a publication of this language. docuML can and will change without warning. Feel free to use it if you would find it useful. -->	
		
<!-- ************************** -->
<!-- ******** metadata ******** -->
<!-- ************************** -->
<rdf:Description>
	<dc:title>Development of Chemical Markup Language (CML) as a System for Handling Complex Chemical Content - Supplemental Information (XML)</dc:title>
	<dc:subject>Chemical Markup Language; CML; XML signature; XSign; chemistry; eXtensible Markup Language; XML</dc:subject>
	<!-- date convention is YYYY-MM-DD (as per W3C) -->
	<dc:date docml:type="creation">2000-08-25</dc:date>
	<dc:date docml:type="completed">2000-08-28</dc:date>
	<dc:date docml:type="accepted">2000-10-24</dc:date>
	<dc:creator docml:id="author_pmr">
		<docml:link xlink:href="#inst_not" xlink:title="institution"/>
		<docml:link xlink:href="Peter.Murray-rust@nottingham.ac.uk" xlink:title="email"/>
		Peter Murray-Rust
	</dc:creator>
	<dc:creator docml:id="author_hr">
		<docml:link xlink:href="#inst_ic" xlink:title="institution"/>
		<docml:link xlink:href="h.rzepa@ic.ac.uk" xlink:title="email"/>
		<docml:link xlink:href="http://www.ch.ic.ac.uk/rzepa/" xlink:title="website"/>
		Henry S. Rzepa
	</dc:creator>
	<dc:creator docml:id="author_mw">
		<docml:link xlink:href="#inst_ic" xlink:title="institution"/>
		<docml:link xlink:href="karne@innocent.com" xlink:title="email"/>
		<docml:link xlink:href="http://www.ch.ic.ac.uk/chimeral/" xlink:title="website"/> 
		Michael Wright
	</dc:creator>
	<dc:contributor docml:id="inst_not">
		<docml:link xlink:href="http://www.nottingham.ac.uk/schools/school-summaries/pharmacy-summary.html" xlink:title="website"/>
		School of Pharmaceutical Sciences, University of Nottingham, UK
	</dc:contributor>
		<dc:contributor docml:id="inst_ic">
		<docml:link xlink:href="http://www.ch.ic.ac.uk" xlink:title="website"/>
		Department of Chemistry, Imperial College of Science, Technology and Medicine, UK
	</dc:contributor>
	<dc:publisher>
		<docml:link xlink:href="http://www.rsc.org/is/journals/current/newjchem/njc.htm" xlink:title="website"/> 
		New Journal of Chemistry
	</dc:publisher>
	<dc:language>en</dc:language>
	<dc:format>text/xml</dc:format>
	<dc:rights>Copyright: Peter Murray-Rust, Henry S. Rzepa and Michael Wright</dc:rights>
</rdf:Description>

<!-- ************************** -->
<!-- ********* section ******** -->
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<docml:section id="section_addfig">
<rdf:Description>
	<dc:title>Additional Figures</dc:title>
</rdf:Description>

<!-- *** 1 *** -->
<docml:box cols="3" id="box_1" rows="2" type="white">
	<docml:label id="fig_compare" index="auto" type="figure">Comparing different ways of displaying chemical structures</docml:label>
	<!-- labels -->
	<font size="-2">Taxol intermediate as a .gif image (bitmap) - a &apos;dead&apos; format, human comprehensible but chemical information can&apos;t be automatically extracted</font>
	<font size="-2">Riboflavin using a plugin - Uses the EMBED tag and an external data file (Chime or an equivalent is required)</font>
	<font size="-2">Cochineal using Chemaxion&apos;s Marvin applet - the structure is being stored as CML within this document, hence no data file is needed</font>
	<!-- static -->
	<docml:object xlink:href="cml_objects/static.tif" xlink:title="image/tif">
		<docml:object height="250" width="250" xlink:href="cml_objects/static.gif" xlink:title="image/gif"/>
	</docml:object>
	<!-- plugin -->
	<embed alt="Please install the Chime plugin" bgcolor="#FFFFFF" border="0" display3d="spacefill" docml:href="writeupdata/chime.gif" frank="yes" height="250" name="Riboflavin" spiny="18" src="cml_objects/riboflavin.mol" startspin="false" width="250"/>
	<!-- applet -->
	<docml:object display="marvin" height="250" width="250" xlink:href="cml_objects/cochineal.xml" xlink:title="chemical/x-cml"/>
</docml:box>
<br/><hr/><br/>

<!-- *** 2 *** -->
<docml:box cols="1" id="box_chooser" rows="1" type="colour">
	<docml:label id="fig_chooser" index="auto" type="figure">Dynamic selection of stylesheets - this is a much simpler version of the ChiMeraL demonstration</docml:label>
	<!-- chooser -  -->
	<p>[obsolete figure - please see the <a href="http://www.ch.ic.ac.uk/chimeral/" target="new">ChiMeraL website</a>]</p>
</docml:box>
<br/><hr/><br/>

<!-- *** 3 *** -->
<docml:box cols="1" id="box_ethmol" rows="2" type="colour">
	<docml:label id="fig_molexample" index="auto" type="figure">CML (Ethanol) transformed to the MDL molFile format (v2000 and v3000)</docml:label>
	<!-- ethanol - mol -->
	<docml:object cols="80" display="raw_mol" rows="10" xlink:href="cml_objects/ethanol.xml" xlink:title="chemical/x-cml"/>
	<docml:object cols="80" display="raw_molv3000" rows="10" xlink:href="cml_objects/ethanol.xml" xlink:title="chemical/x-cml"/>
</docml:box>

<p><b>Brief Description of v2000 format (for v3000 see <a href="http://www.mdli.com" target="new">www.mdli.com</a>)</b></p>

<dl>
<dt><b>rows 1-3:</b></dt>
<dd>Comment lines; sometimes these contain a title, a filename and the source of the file but there is no common convention. These lines are normally discarded on converting to CML (note line 3 is blank). 
</dd>	
<dt><b>row 4:</b></dt>
<dd>The first digit is the total number of atoms in the molecule, the second is the total number of bonds (hydrogen atoms and bonds to them, are sometimes neglected).
</dd>
<dt><b>rows 5-13:</b></dt>
<dd>Each row refers to an atom and gives (in order) Cartesian coordinates x, y and z (in Angstrom) and the element type (as its periodic table letter). The remaining columns are used for electrons, charges etc. and are not yet included in CML, since mol files rarely use them.
</dd>
<dt><b>rows 14-21:</b></dt>
<dd>Each row refers to a bond. The first two digits refer to the atoms the bond is between (hence 2 3 means a bond between the second and third atoms in the list above) and the third digit refers to the empirical bond order (2 = double bond etc.) Again, the remaining columns are rarely used. 
</dd>
<dt><b>row 22:</b></dt>
<dd>M END indicates the end of the molecule. Files that contain multiple .mol molecules (e.g. reaction .rxn or .sd files) also include a delimiter between molecules ($MOL or $$$$).
</dd>
</dl>
<br/><hr/><br/>

<!-- *** 4 *** -->
<docml:box cols="2" id="box_jme" rows="1" type="colour">
	<docml:label id="fig_JME" index="auto" type="figure">JME editor with Java Script integration - toolbars used for editing, left click/drag to translate, right click/drag to rotate</docml:label>
	<!-- jme -->
	<docml:object display="jme" height="300" id="jme_451" width="400" xlink:href="cml_objects/caffeine.xml#mol_caffeine_karne" xlink:title="chemical/x-cml"/>
	<!-- javascript interface -->
	<p docml:display="ie5only">
		<textarea cols="36" name="holder" rows="10">JavaScript is able to access functions within the applet.

Click a button to see a demonstration of this</textarea>
		<br/>
		<input onClick="var drawing = document.jme_451.smiles();holder.value = drawing;" type="button" value="Get SMILES"/>
		<input onClick="var jme = document.jme_451.jmeFile();holder.value = jme;" type="button" value="Get JME String"/>
	</p>
</docml:box>
<br/><hr/><br/>

<!-- *** 5 *** -->
<docml:box cols="2" id="box_jmol" rows="1" type="white">
	<docml:label id="fig_Jmol" index="auto" type="figure">Jmol 3D viewer and .xyz format - click/drag to rotate, shift-c/d to zoom, ctrl-c/d to translate, TAB changes drawing style, L adds atom labels</docml:label>
	<docml:object display="jmol" height="300" width="300" xlink:href="cml_objects/histamine.xml#mol_histamine_karne" xlink:title="chemical/x-cml"/>
	<docml:object cols="45" display="raw_xyz" rows="13" xlink:href="cml_objects/histamine.xml#mol_histamine_karne" xlink:title="chemical/x-cml"/>
</docml:box>
<br/><hr/><br/>

<!-- *** 6 *** -->
<docml:box cols="2" id="box_marsda" rows="1" type="white">
	<docml:label id="fig_marvinSDA" index="auto" type="figure">Marvin (left) and SDA applets - Marvin: left click/drag to rotate, shift-lc/d to zoom, ctrl-lc/d to translate, right click for menu - SDA: tool bars contain editing tools, applet can be &apos;floated&apos; to a separate window by clicking the top left button</docml:label>
	<docml:object display="marvin" height="300" width="300" xlink:href="cml_objects/cholesterol.xml" xlink:title="chemical/x-cml"/>
	<docml:object display="sda" height="300" width="300" xlink:href="cml_objects/ethanol.xml" xlink:title="chemical/x-cml"/>
</docml:box>
<br/><hr/><br/>

<!-- *** 7 *** -->
<docml:box cols="1" id="box_tetra" rows="1" type="colour">
	<docml:label id="fig_jcampdx" index="auto" type="figure">Tetrahydrofuran mass spectrum using the JCAMP-DX format</docml:label>
	<docml:object cols="80" display="raw_jcamp" rows="10" xlink:href="cml_objects/thf.xml#spect_furantetrah_ms_1" xlink:title="chemical/x-cml"/>
</docml:box>
<br/><hr/><br/>

<!-- *** 8 *** -->
<docml:box cols="2" id="box_msuv" rows="1" type="white">
	<docml:label id="fig_jspect" index="auto" type="figure">JSpec spectra viewer showing caffeine mass and UV/Vis spectra - click drag to select an area then click buttons</docml:label>
	<docml:object display="jspect" height="250" width="400" xlink:href="cml_objects/caffeine.xml#spect_caffeine_ms_1" xlink:title="chemical/x-cml"/>
	<docml:object display="jspect" height="250" width="400" xlink:href="cml_objects/caffeine.xml#spect_caffeine_uvvis_1" xlink:title="chemical/x-cml"/>
</docml:box>
<br/><hr/><br/>

<!-- *** 9 *** -->
<docml:box cols="2" id="box_svg" rows="1" type="white">
	<docml:label id="fig_SVGpic" index="auto" type="figure">SVG molecule and infra red spectrum - right click for menu</docml:label>
	<docml:object height="400" width="300" xlink:href="cml_objects/2dmol-in.svg" xlink:title="image/svg">
		<docml:object height="400" width="300" xlink:href="cml_objects/svgmolecule.gif" xlink:title="image/gif"/>
	</docml:object>
	<docml:object height="300" width="500" xlink:href="cml_objects/caffeine_ir.svg" xlink:title="image/svg">
		<docml:object height="300" width="500" xlink:href="cml_objects/svgspectra.gif" xlink:title="image/gif"/>
	</docml:object>
</docml:box>
<br/><hr/><br/>

<!-- *** 10 *** -->
<docml:box cols="1" id="box_cycle" rows="1" type="white">
	<docml:label id="fig_cycle.4" index="auto" type="figure">Cross Metathesis (example of a catalytic cycle)</docml:label>
	<docml:object display="marvin2D" height="120" width="120" xlink:href="cml_objects/cyclic_reaction.xml#cycle_rxn_1" xlink:title="chemical/x-cml"/>
</docml:box>
<br/><hr/><br/>

<!-- *** 11 *** -->
<p>THIS IS NOW OUT OF DATE - please see <a href="http://www.xml-cml.org" target="new">www.xml-cml.org</a> for the latest examples.</p>
<docml:box cols="1" id="box_server" rows="1" type="colour">
	<docml:label id="fig_cgi" index="auto" type="figure">Server side conversion of .mol, .rxn and .dx files to CML  -  http://www.ch.ic.ac.uk/chimeral/resources/file2cml.html</docml:label>
	<!-- XHTML to call online convertor -->
	<p><script language="JavaScript" type="text/javascript">
function Example(run, file, author, date){
document.form.run.value = run;
document.form.file.value = file;
document.form.author.value = author;
document.form.date.value = date;

if (run == &quot;mol&quot;) {
	document.form.content.value = document.form.mol.value;
	}
if (run == &quot;rxn&quot;) {
	document.form.content.value = document.form.rxn.value;
	}
if (run == &quot;dx&quot;) {
	document.form.content.value = document.form.dx.value;
	}
}
</script>

<b>Converts MDL .mol, REACSS .rxn and JCAMP .dx files to CML</b>
<font size="-1"><br/>Either select an example file or;
<br/>1) Open file in a text editor
<br/>2) Copy and paste file contents into the textarea
<br/>3) Fill in the other fields (they are used in &apos;id&apos;) and select file and display types
<br/>4) Press GO</font>

		<form action="http://origin.ch.ic.ac.uk/cgi-bin/convert.pl" method="POST" name="form">

		<!-- buttons -->
		<div align="center"><hr/><input name="go" onClick="Example(&apos;mol&apos;, &apos;example_mol&apos;, &apos;karne&apos;, &apos;18/4/00&apos;)" type="button" value="load .mol example"/>
		<input name="go" onClick="Example(&apos;dx&apos;, &apos;example_dx&apos;, &apos;karne&apos;, &apos;18/4/00&apos;)" type="button" value="load .dx example"/>
		<input name="go" onClick="Example(&apos;rxn&apos;, &apos;example_rxn&apos;, &apos;karne&apos;, &apos;18/4/00&apos;)" type="button" value="load .rxn example"/><hr/></div>
		
<!-- fields -->		
<table width="100%">
<tr>
	<td><b>File Type:</b></td>
	<td><select name="run" size="1">
		<option value="mol">MDL .mol molecule</option>
		<option value="dx">JCAMP .dx spectrum</option>
		<option value="rxn">REACSS .rxn reaction</option></select></td>
	<td><b>Title:</b></td>
	<td><input maxlength="25" name="file" size="25" type="TEXT"/></td>
</tr>
<tr>
	<td><b>Author:</b></td>
	<td><input maxlength="25" name="author" size="25" type="TEXT"/></td>
	<td><b>Date:</b></td>
	<td><input maxlength="25" name="date" size="25" type="TEXT"/></td>
</tr>
<tr>
	<td colspan="4">
	<b>File:</b><br/><textarea cols="80" name="content" rows="15"/>
	</td>
</tr>
<tr>
	<td align="center" colspan="4">
	<input type="SUBMIT" value="************** GO **************"/>
	</td>
</tr>
</table>
		
		<!-- examples -->
		<input name="mol" type="hidden" value="caffeine.mol    24 25  0  0  0  0  0  0  0  0  0    -2.8709   -1.0499    0.1718 C   0  0  0  0  0    -2.9099    0.2747    0.1062 N   0  0  0  0  0    -1.8026    0.9662   -0.1184 C   0  0  0  0  0    -0.6411    0.2954   -0.2316 C   0  0  0  0  0    -0.6549   -1.0889   -0.1279 C   0  0  0  0  0    -1.7352   -1.7187    0.0624 N   0  0  0  0  0     0.6052    0.7432   -0.4434 N   0  0  0  0  0     1.2863   -0.4175   -0.4514 C   0  0  0  0  0     0.5994   -1.5633   -0.2698 N   0  0  0  0  0     1.0875    2.0867   -0.6139 C   0  0  0  0  0    -1.8349    2.1699   -0.2205 O   0  0  0  0  0    -4.2178    0.9810    0.2003 C   0  0  0  0  0    -3.8944   -1.6746    0.3323 O   0  0  0  0  0    -1.6764   -3.1997    0.1458 C   0  0  0  0  0     2.3776   -0.4481   -0.6036 H   0  0  0  0  0     2.1902    2.0944   -0.7699 H   0  0  0  0  0     0.6074    2.5547   -1.5032 H   0  0  0  0  0     0.8606    2.6915    0.2934 H   0  0  0  0  0    -4.0942    2.0097    0.6091 H   0  0  0  0  0    -4.6699    1.0338   -0.8167 H   0  0  0  0  0    -4.9101    0.4518    0.8943 H   0  0  0  0  0    -2.3049   -3.6334   -0.6659 H   0  0  0  0  0    -0.6444   -3.6030    0.0359 H   0  0  0  0  0    -2.0682   -3.5218    1.1381 H   0  0  0  0  0   1  2  1  0  0  0   1  6  1  0  0  0   1 13  2  0  0  0   2  3  1  0  0  0   2 12  1  0  0  0   3  4  1  0  0  0   3 11  2  0  0  0   4  5  2  0  0  0   4  7  1  0  0  0   5  6  1  0  0  0   5  9  1  0  0  0   6 14  1  0  0  0   7  8  1  0  0  0   7 10  1  0  0  0   8  9  2  0  0  0   8 15  1  0  0  0  10 16  1  0  0  0  10 17  1  0  0  0  10 18  1  0  0  0  12 19  1  0  0  0  12 20  1  0  0  0  12 21  1  0  0  0  14 22  1  0  0  0  14 23  1  0  0  0  14 24  1  0  0  0 M  END"/>

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<input name="dx" type="hidden" value="##TITLE=Caffeine ##JCAMP-DX=4.24 ##DATA TYPE=MASS SPECTRUM ##CAS REGISTRY NO=58-08-2 ##EPA MASS SPEC NO=250547 ##MOLFORM=C8H10N4O2 ##MW=194 ##ORIGIN=Virginia Division of Forensic Science ##ORIGIN CODE=VIR ##.IONIZATION ENERGY=70 ##FIRSTX=14 ##LASTX=197 ##FIRSTY=70 ##MINY=10 ##MAXY=9999 ##NPOINTS=104 ##OWNER=NIST Mass Spectrometry Data Center ##XUNITS=M/Z ##YUNITS=RELATIVE ABUNDANCE ##XFACTOR=1 ##YFACTOR=1 ##PEAK TABLE=(XY..XY) 14,70 15,840 16,50 17,40 18,60 20,10 25,10 26,50 27,150 28,900 29,150 30,40 31,10 32,150 34,10 38,120 39,190 40,680 41,580 42,1241 43,60 44,10 45,10 50,10 51,130 52,350 53,470 54,570 55,3383 56,730 57,110 58,140 59,10 62,10 63,10 64,30 65,120 66,640 67,4153 68,450 69,170 70,430 71,10 72,10 76,10 77,70 78,70 79,120 80,230 81,740 82,2742 83,330 85,10 91,10 92,20 93,60 94,390 95,130 96,60 97,210 104,10 105,10 106,20 107,70 109,5935 110,750 111,120 112,10 120,10 121,20 122,90 123,50 124,60 125,10 126,10 132,10 133,10 134,10 135,70 136,500 137,460 138,200 139,10 140,10 147,10 148,10 149,50 150,120 151,40 152,40 153,10 161,10 163,20 164,60 165,570 166,90 167,10 179,10 190,10 193,1461 194,9999 195,1050 196,90 197,10 ##END= "/>

</form></p>
</docml:box>

</docml:section>


<!-- ************************** -->
<!-- ******** appendix ******** -->
<!-- ************************** -->
<docml:appendix id="append_resources" index="auto">
<rdf:Description>
	<dc:title>List of ChiMeraL Resources</dc:title>
</rdf:Description>
<p>These resources are available from the ChiMeraL website - <a href="http://www.ch.ic.ac.uk/chimeral/" target="new">http://www.ch.ic.ac.uk/chimeral/</a></p>

<p><b>Demonstrations</b></p>
<ul>
<li>Markup and display of molecules, spectra and reactions</li>
<li>Multiple stylesheet selection and the use of data islands</li>
<li>Testing XML/XSL functionality with various browsers</li>
<li>Scaling test - ECTOC database (9 Mb XML file)</li>
<li>Writing a complex XML document and display through IE and .pdf (via FOP)</li>
</ul>

<p><b>Schema</b></p>
<ul>
<li>CML schema 0.2 - based on published DTD</li>
<li>CML schema 0.2 (IE version) - includes unique @id and data links</li>
<li>ChiMeraL schema 0.1 - extends CML to include <font class="code"><docml:lt/>spectrum<docml:gt/></font></li>
<li>Document schema 0.1 - developed to write this report</li>
</ul>

<p><b>XSL Stylesheets</b></p>
<ul>
<li>generic.xsl - displays all CML</li>
<li>datasheet.xsl - property information as an HTML table</li>
<li>jme.xsl - Java Molecular Editor applet - editor</li>
<li>jme_format.xsl - JME data string</li>
<li>marvinview.xsl - Marvin applet, 3D viewer mode</li>
<li>marvinedit.xsl - Marvin applet, editor mode</li>
<li>sda.xsl - Structure Drawing Applet - editor</li>
<li>mol.xsl - MDL .mol file format</li>
<li>jmol.xsl - Open Source applet - 3D viewer</li>
<li>xyz.xsl - .xyz file format</li>
<li>jspec.xsl - Java Spectrum Viewer - viewer</li>
<li>jcamp.xsl - JCAMP .dx format</li>
<li>reaction.xsl - stepwise, linear and cycle.4 reactions using Marvin</li>
<li>document.xsl - displaying complex XML document in IE5</li>
<li>document.css - CSS stylesheet for above</li>
<li>doc2fo.xsl - convert complex XML document to formatting object (for use with FOP)</li>
</ul>

<p><b>perl converters</b></p>
<ul>
<li>MDL .mol to CML</li>
<li>MDL .mol to JME format</li>
<li>.sd to CML (multiple mol archive)</li>
<li>.xyz to CML</li>
<li>JCAMP .dx and .cs to CML</li>
<li>REACSS .rxn to CML</li>
<li>.rd to CML</li>
<li>.mol, .rxn and .dx 2 CML are all available as an online cgi script</li>
</ul>

<p>A large number of example CML files are also available, these contain properties, structures, spectra and reactions. Further archives of CML files will be made available as they are converted.</p> 

</docml:appendix>

<!-- ************************** -->
<!-- ******** appendix ******** -->
<!-- ************************** -->
<docml:appendix id="append_cmlsyntax" index="auto">
<rdf:Description>
	<dc:title>CML Syntax and Notes</dc:title>
</rdf:Description>

<p>The published <a href="http://www.xml-cml.org/cml_10.dtd" target="new">CML 1.0 DTD</a> declares valid elements and attributes but puts few restrictions on how these elements and attributes are used. As a consequence of this, it is possible to markup a CML object (e.g. a molecule) using a variety of different syntaxes. Whilst this gives great flexibility, it also makes it significantly more difficult to build CML applications. In particular some of these syntaxes can not be easily parsed using stylesheets. I have selected what I feel is the syntax best suited to XSL and small molecule markup. This, along with the syntax for <b>chimeral:spectrum</b> and <b>reaction</b> (still experimental) is as follows: <font class="comment">(comments on syntax are in green)</font>
</p>

<docml:link xlink:href="cml_objects/cmlnotes.xml" xlink:title="code"/>

</docml:appendix>


<!-- ************************** -->
<!-- ******** appendix ******** -->
<!-- ************************** -->
<docml:appendix id="append_schema" index="auto">
<rdf:Description>
	<dc:title>CML Schema (IE 0.2) Notes</dc:title>
</rdf:Description>

<p>This  version of the schema is based directly on the CML 1.0 DTD but includes datatype declarations for use in IE 5.x. These datatypes allow the use of @id and @href for intra-document linking. A platform independent version (plus schemas for chimeral: and docml:) are available from the <a href="http://www.ch.ic.ac.uk/chimeral/" target="new">ChiMeraL site.</a> <font class="comment">(comments on syntax are in green)</font></p>

<docml:link xlink:href="cml_objects/cmlschema.xml" xlink:title="code"/>

</docml:appendix>

<!-- ************************** -->
<!-- ******** appendix ******** -->
<!-- ************************** -->
<docml:appendix id="append_dtd" index="auto">
<rdf:Description>
	<dc:title>CML 1.0 DTD</dc:title>
</rdf:Description>

<p>This is a copy of the DTD for CML 1.0 published in JCICS by Peter Murray-Rust and Henry S. Rzepa (see <a href="http://www.xml-cml.org" target="new">see www.xml-cml.org</a>)</p>

<docml:link xlink:href="cml_objects/cmldtd.xml" xlink:title="code"/>

</docml:appendix>


<!-- ************************** -->
<!-- ******** appendix ******** -->
<!-- ************************** -->
<docml:appendix id="append_glossary" index="auto">
<rdf:Description>
	<dc:title>Glossary</dc:title>
</rdf:Description>

<dl>
<dt><b>Applet (Java)</b></dt>
<dd docml:id="glos_applet">A small program designed to run embedded within a web page (either HTML or XML). The applet is downloaded from the same site as the web page and does not require installation (unlike a plugin). For security reasons, applets has restricted access to the local hard drive.</dd>
<dt><b>ASCII</b></dt>
<dd>Refers to the standard set of text characters used for all computers. An ASCII file can be opened in a normal text editor (in contrast to a binary file which can not). XML/HTML and most of the legacy formats use ASCII.</dd>
<dt><b>Attribute</b></dt>
<dd docml:id="glos_attribute">Used to give more specific information within an HTML/XML tag (hence <docml:lt/>FONT SIZE=&quot;+1&quot;<docml:gt/> has attribute &apos;SIZE&apos;), @href is shorthand for &apos;attribute called href&apos;</dd>
<dt><b>CML (Chemical Markup Language)</b></dt>
<dd docml:id="glos_cml">XML language optimised for marking up chemistry.</dd>
<dt><b>CSS (Cascading stylesheet)</b></dt>
<dd docml:id="glos_css">Stylesheet primarily designed for HTML, allows tag properties to be changed (over-riding the parser defaults).</dd>
<dt><b>DTD</b></dt>
<dd docml:id="glos_dtd">Older standard for describing XML languages, uses a unique syntax.</dd>
<dt><b>DOM (Document Object Model)</b></dt>
<dd docml:id="glos_dom">&apos;Tree&apos; model of a document, allows the parser scripting access to all &apos;objects&apos; within the tree. Under development by the W3C</dd>
<dt><b>Element</b></dt>
<dd docml:id="glos_element">XML equivalent to HTML tags. Refers to the tag pair, any attributes and their contents</dd>
<dt><b>HTML(hypertext markup language)</b></dt>
<dd docml:id="glos_html">Text formatting and display language - standard electronic format on the web</dd>
<dt><b>JavaScript</b></dt>
<dd docml:id="glos_javascript">A scripting language (which has little to do with Java, although they can communicate) used to add interactivity to web pages. Javascript functions need to be triggered in some way (normally using a <docml:lt/>FORM<docml:gt/> button).</dd>
<dt><b>Markup</b></dt>
<dd docml:id="glos_markup">Procedure of labelling and organising information using <docml:lt/>tag<docml:gt/> <docml:lt/>/tag<docml:gt/> pairs and attributes. Basis for most formatting languages.</dd>
<dt><b>Namespaces</b></dt>
<dd docml:id="glos_namespaces">System for assigning elements to different XML languages. Very important if a document is to be validated.</dd>
<dt><b>Parser</b></dt>
<dd docml:id="glos_parser">Program able to read XML, comprehend its structure and build a DOM and/or use a stylesheet to display it. This project uses Internet Explorer 5.x</dd>
<dt><b>Plugin</b></dt>
<dd docml:id="glos_plugin">Small, platform dependent program that &apos;plugs into&apos; a web browser and allows it to display additional file formats (e.g. .mol, .svg, .vrml). Needs to be installed by the user.</dd>
<dt><b>Perl</b></dt>
<dd docml:id="glos_perl">Powerful text search and replace language (amongst other things) and used to build all the legacy2CML converters in this project. Also used for server-side cgi scripts.</dd>
<dt><b>Schema</b></dt>
<dd docml:id="glos_schema">Newer standard for describing XML languages, uses XML rules and syntax.</dd>
<dt><b>SVG (Scalable Vector Graphics)</b></dt>
<dd docml:id="glos_svg">XML language optimised for describing vector (&apos;line&apos; as compared to bitmap/gif/jpg) images.</dd>
<dt><b>Tag</b></dt>
<dd docml:id="glos_tag">Basic unit of markup, delimited by square brackets: <docml:lt/>tag<docml:gt/></dd>
<dt><b>Well formed</b></dt>
<dd docml:id="glos_wellformed">A well formed document is one that complies to XML rules and syntax.</dd>
<dt><b>Valid</b></dt>
<dd docml:id="glos_valid">A valid document is well formed and conforms to a language description given in a DTD or schema.</dd>
<dt><b>XHTML(extensible hypertext markup language)</b></dt>
<dd docml:id="glos_xhtml">HTML tags corrected to follow XML rules</dd>
<dt><b>XML(extensible markup language)</b></dt>
<dd docml:id="glos_xml">A series of rules for writing other &apos;XML compliant&apos; languages</dd>
<dt><b>XSL(extensible stylesheet language)</b></dt>
<dd docml:id="glos_xsl">Stylesheet language, includes powerful scripting and querying features.</dd>
</dl>

</docml:appendix>
</docml:document>