cml23.xsd

化学图形处理软件

<?xml version="1.0" encoding="UTF-8"?>
<xsd:schema targetNamespace="http://www.xml-cml.org/schema" xmlns:h="http://www.w3.org/1999/xhtml" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns="http://www.xml-cml.org/schema"><xsd:simpleType id="st.actionOrderType" name="actionOrderType">
        <xsd:annotation>
            <xsd:documentation>
                <h:div class="summary">Describes whether child elements are sequential or parallel.</h:div>
                <h:div class="description">There is no default.</h:div>
            </xsd:documentation>
        </xsd:annotation>
            <xsd:restriction base="xsd:string">
                <xsd:enumeration value="sequential"/>
                <xsd:enumeration value="parallel"/>
            </xsd:restriction>
        </xsd:simpleType><xsd:simpleType id="st.alternativeTypeType" name="alternativeTypeType">
        <xsd:annotation>
            <xsd:documentation>
                <h:div class="summary">The type of an alternative.</h:div>
                <h:div class="general">This adds semantics to an _alternative_ and might be used by an RDF or related engine.</h:div>
            </xsd:documentation>
        </xsd:annotation>
            <xsd:union>
                <xsd:simpleType>
                    <xsd:restriction base="xsd:string">
                        <xsd:enumeration value="synonym"/>
                        <xsd:enumeration value="quasi-synonym"/>
                        <xsd:enumeration value="acronym"/>
                        <xsd:enumeration value="abbreviation"/>
                        <xsd:enumeration value="homonym"/>
                        <xsd:enumeration value="identifier"/>
                    </xsd:restriction>
                </xsd:simpleType>
                <xsd:simpleType>
                    <xsd:restriction base="namespaceRefType"/>
                </xsd:simpleType>
            </xsd:union>
        </xsd:simpleType><xsd:simpleType name="angleUnitsType" id="st.angleUnitsType">  
   <xsd:annotation>
     <xsd:documentation>
       <h:div class="summary">An enumeration of allowed angle units.</h:div>
      <h:div class="description">May be obsolete.</h:div>
      <!--
      <h:div class="example">
        <h:pre>
        </pre.</h:div>
      -->
     </xsd:documentation>
   </xsd:annotation>
   <xsd:restriction base="xsd:string">
     <xsd:enumeration value="degrees"/>
     <xsd:enumeration value="radians"/>
   </xsd:restriction>
 </xsd:simpleType><xsd:simpleType name="atomIDType" id="st.atomIDType">
    <xsd:annotation>
        <xsd:documentation>
            <h:div class="summary">An identifier for an atom.</h:div>
            <h:div class="description">
                <h:p>Of the form prefix:suffix where prefix and suffix
         are purely alphanumeric (with _ and -) and prefix
         is optional. This is similar to XML IDs (and we promote
         this as good practice for atomIDs. Other punctuation and 
         whitespace is forbidden, so IDs from (say) PDB files are
         not satisfactory.</h:p>
                <h:p>The prefix is intended to form a pseudo-namespace so that
         atom IDs in different molecules may have identical suffixes. 
         It is also useful if the prefix is the ID for the molecule
         (though this clearly has its limitation). Atom IDs should not
         be typed as XML IDs since they may not validate.</h:p></h:div>
            <h:div class="example" href="atomIDType1.xml"/>
        </xsd:documentation>
        <xsd:appinfo/>
    </xsd:annotation>
    <xsd:restriction base="xsd:string">
        <xsd:pattern value="[A-Za-z_][A-Za-z0-9_\-]*(:[A-Za-z0-9_\-]+)?"/>
    </xsd:restriction>
</xsd:simpleType><xsd:simpleType name="atomRefArrayType" id="st.atomRefArrayType">
    <xsd:annotation>
        <xsd:documentation>
            <h:div class="summary">An array of atomRefs.</h:div>
            <h:div class="description">The atomRefs
         cannot be schema- or schematron-validated. Instances of this type will
         be used in array-style representation of bonds and atomParitys.
         It can also be used for arrays of atomIDTypes such as in complex stereochemistry,
         geometrical definitions, atom groupings, etc.</h:div>
            <h:div class="example" href="atomRefArrayType1.xml"/>
        </xsd:documentation>
        <xsd:appinfo/>
    </xsd:annotation>
    <xsd:list itemType="atomIDType"/>
</xsd:simpleType><xsd:simpleType name="atomRefs2Type" id="st.atomRefs2Type">
    <xsd:annotation>
        <xsd:documentation>
            <h:div class="summary">A reference to two distinct existing atoms in order.</h:div>
            <h:div class="example" href="atomRefs21.xml"/>
        </xsd:documentation>
    </xsd:annotation>
    <xsd:restriction>
        <xsd:simpleType>
            <xsd:list itemType="atomIDType"/>
        </xsd:simpleType>
        <xsd:length value="2"/>
    </xsd:restriction>
</xsd:simpleType><xsd:simpleType name="atomRefs3Type" id="st.atomRefs3Type">
    <xsd:annotation>
        <xsd:documentation>
            <h:div class="summary">A reference to three distinct existing atoms in order.</h:div>
            <h:div class="example" href="atomRefs31.xml"/>
        </xsd:documentation>
    </xsd:annotation>
    <xsd:restriction>
        <xsd:simpleType>
            <xsd:list itemType="atomIDType"/>
        </xsd:simpleType>
        <xsd:length value="3"/>
    </xsd:restriction>
</xsd:simpleType><xsd:simpleType name="atomRefs4Type" id="st.atomRefs4Type">
    <xsd:annotation>
        <xsd:documentation>
            <h:div class="summary">A reference to four distinct existing atoms in order.</h:div>
            <h:div class="example" href="atomRefs41.xml"/>
        </xsd:documentation>
    </xsd:annotation>
    <xsd:restriction>
        <xsd:simpleType>
            <xsd:list itemType="atomIDType"/>
        </xsd:simpleType>
        <xsd:length value="4"/>
    </xsd:restriction>
</xsd:simpleType><xsd:simpleType name="atomRefType" id="st.atomRefType">
    <xsd:annotation>
        <xsd:documentation>
            <h:div class="summary">A reference to an existing atom.</h:div>
            <h:div class="example" href="atomRefType1.xml"/>
        </xsd:documentation>
    </xsd:annotation>
    <xsd:restriction base="atomIDType"/>
</xsd:simpleType><xsd:simpleType name="bondRefArrayType" id="st.bondRefArrayType">
    <xsd:annotation>
        <xsd:documentation>
            <h:div class="summary">An array of references to bonds.</h:div>
            <h:div class="description">The references cannot (yet)
         cannot be schema- or schematron-validated. Instances of this type will
         be used in array-style representation of electron counts, etc.
         It can also be used for arrays of bondIDTypes such as in complex stereochemistry,
         geometrical definitions, bond groupings, etc.</h:div>
        </xsd:documentation>
        <xsd:appinfo/>
    </xsd:annotation>
    <xsd:list itemType="bondRefType"/>
</xsd:simpleType><xsd:simpleType name="bondRefType" id="st.bondRefType">
    <xsd:annotation>
        <xsd:documentation>
            <h:div class="summary">A reference to an existing bond.</h:div>
            <h:div class="general">A reference to a bond may be made by atoms (e.g. for multicentre or pi-bonds), electrons (for annotating reactions or describing electronic properties) or possibly other bonds (no examples yet). The semantics are relatively flexible.</h:div>
            <h:div class="example" href="bond1.xml"/>
        </xsd:documentation>
    </xsd:annotation>
    <xsd:restriction base="xsd:string">
        <xsd:pattern value="[A-Za-z0-9_\-]+(:[A-Za-z0-9_\-]+)?"/>
    </xsd:restriction>
</xsd:simpleType><xsd:simpleType name="box3Type" id="st.box3Type">
    <xsd:annotation>
        <xsd:documentation>
           <h:div class="summary">A box in 3-space.</h:div>
            <h:div class="description">Defined by 6 real numbers 
            (x1 y1 z1  x2 y2 z2). By default these are Cartesian coordinates (with units 
            specified elsewhere - responsibility of schema creator.) If there is a means 
            of specifying oblique axes (e.g. crystallographic cell) the box may be a 
            parallelipiped. The components are grouped in threes ans separated by a semicolon 
            to avoid problems of guessing the convention.</h:div>
            <h:div class="example" href="box31.xml"/>
        </xsd:documentation>
    </xsd:annotation>
    <xsd:restriction>
        <xsd:simpleType>
            <xsd:list itemType="xsd:double"/>
        </xsd:simpleType>
        <xsd:length value="6"/>
    </xsd:restriction>
</xsd:simpleType><xsd:simpleType name="chiralityType" id="st.chiralityType">
    <xsd:annotation>
        <xsd:documentation>
            <h:div class="summary">The chirality of a system or molecule.</h:div>
            <h:div class="description">This is being actively investigated by a IUPAC committee (2002) so the convention is likely to change. No formal default.</h:div>
        </xsd:documentation>
    </xsd:annotation>
    <xsd:restriction base="xsd:string">
        <xsd:enumeration value="enantiomer"/>
        <xsd:enumeration value="racemate"/>
        <xsd:enumeration value="unknown"/>
        <xsd:enumeration value="other"/>
    </xsd:restriction>
</xsd:simpleType><xsd:simpleType name="complexType" id="st.complexType">
    <xsd:annotation>
        <xsd:documentation>
            <h:div class="summary">A pair of floats representing a complex number.</h:div>
            <h:div class="example" href="complex1.xml"/>
            <h:div class="example" href="complex.bad.xml">
                <h:p>This example is schema-invalid as it has three floats</h:p></h:div>
        </xsd:documentation>
    </xsd:annotation>
    <xsd:restriction>
        <xsd:simpleType>
            <xsd:list itemType="xsd:double"/>
        </xsd:simpleType>
        <xsd:length value="2"/>
    </xsd:restriction>
</xsd:simpleType><xsd:simpleType name="coordinate2Type" id="st.coordinate2Type">
    <xsd:annotation>
        <xsd:documentation>
            <h:div class="summary">An x/y coordinate pair.</h:div>
            <h:div class="description">An x/y coordinate pair consisting of 
         two real numbers, separated by whitespace or a comma.
         In arrays and matrices, it may be useful to set a separate delimiter</h:div>
            <h:div class="example" href="coordinate2Type1.xml"/>
        </xsd:documentation>
    </xsd:annotation>
    <xsd:restriction>
        <xsd:simpleType>
            <xsd:list itemType="xsd:double"/>
        </xsd:simpleType>
        <xsd:length value="2"/>
    </xsd:restriction>
</xsd:simpleType><xsd:simpleType name="coordinate3Type" id="st.coordinate3Type">
    <xsd:annotation>
        <xsd:documentation>
            <h:div class="summary">An x/y/z coordinate triple.</h:div>
            <h:div class="description">An x/y/z coordinate triple consisting of three real 
            numbers, separated by whitespace or commas. In arrays and matrices, it may be 
            useful to set a separate delimiter.</h:div>

            <h:div class="example" href="coordinate3Type1.xml"/>
        </xsd:documentation>
    </xsd:annotation>
    <xsd:restriction>
        <xsd:simpleType>
            <xsd:list itemType="xsd:double"/>
        </xsd:simpleType>
        <xsd:length value="3"/>
    </xsd:restriction>
</xsd:simpleType><xsd:simpleType name="coordinateComponentArrayType" id="st.coordinateComponentArrayType">
    <xsd:annotation>
        <xsd:documentation>
            <h:div class="summary">An array of coordinateComponents for a single coordinate.</h:div>
            <h:div class="description">An array of coordinateComponents for a single coordinate 
            where these all refer to an X-coordinate (NOT x,y,z).Instances of this type will be 
            used in array-style representation of 2-D or 3-D coordinates. Currently no machine 
            validation. Currently not used in STMML, but re-used by CML (see example).</h:div>
            <h:div class="example" href="coordinateComponentArrayType1.xml"/>
        </xsd:documentation>
    </xsd:annotation>
    <xsd:list itemType="xsd:double"/>
</xsd:simpleType><xsd:simpleType name="countArrayType" id="st.countArrayType">
    <xsd:annotation>
        <xsd:documentation>
            <h:div class="summary">Array of counts.</h:div>
            <h:div class="description">Normally, but not always, integers. can be used with a number of elements</h:div>
            <h:div class="curation">2005-11-01: PMR the combination of dataType and list does not work
            with JUMBO5.0 - so for the meantime we have removed the restriction</h:div>
        </xsd:documentation>
    </xsd:annotation>
<!--    <xsd:list itemType="countType"/> this is correct but my software doesn't process it-->
    <xsd:list itemType="xsd:double"/>
    <!-- removed by PMR
    <xsd:restriction base="xsd:double">
        <xsd:minExclusive value="0.0"/>
        <xsd:maxInclusive value="1.0E+99"/>
    </xsd:restriction>