cmlcore.xsd

化学图形处理软件

  formalCharge="1" hydrogenCount="1"
  isotope="17" occupancy="0.7" 
  x2="1.2" y2="2.3" 
  x3="3.4" y3="4.5" z3="5.6"
  convention="ABC" dictRef="chem:atom"
  xmlns:stm="http://www.xml-cml.org/schema/stmml"
>
  <stm:scalar title="dipole" dictRef="d:dip" 
    units="unit:debye">0.2</stm:scalar>
  <atomParity atomRefs4="a3 a7 a2 a4">1</atomParity>
  <electron id="e1" atomRef="a1" count="2"/>
</atom>

       </pre>
      </div>
      </xsd:documentation>
   </xsd:annotation>
   <xsd:restriction base="xsd:nonNegativeInteger"/>
</xsd:simpleType>

   
   <xsd:simpleType name="isotopeType" id="st.isotopeType">  
      <xsd:annotation>
         <xsd:documentation>
      <div class="summary">The numeric representation of an isotope</div>
      <div class="description">
            <p>In core CML this represents a single number; either the 
         combined proton/neutron count or a more accurate estimate of the 
         nuclear mass. This is admittedly fuzzy, and requires a more complex
         object (which can manage conventions, lists of isotopic masses, etc.)
         See <a href="el.isotope">isotope</a>.</p>
         <p>The default is "natural abundance" - whatever that can be interpreted
         as.</p>
            <p>Delta values (i.e. deviations from the most abundant istopic mass)
         are never allowed.</p>
         </div>
         </xsd:documentation>
      </xsd:annotation>
      <xsd:restriction base="xsd:decimal">
         <xsd:minInclusive value="0.0"/>
         <xsd:maxInclusive value="99999999999.0"/>
      </xsd:restriction>
   </xsd:simpleType>

      <xsd:simpleType name="nonHydrogenCountType" id="st.nonHydrogenCountType">  
      <xsd:annotation>
         <xsd:documentation>
      <div class="summary">The number of non-hydrogen atoms attached to an atom</div>
      <div class="description">
            <p>Obsolete in core CML. Only useful in CML queries</p> 
            </div>
         </xsd:documentation>
      </xsd:annotation>
      <xsd:restriction base="xsd:nonNegativeInteger"/>
   </xsd:simpleType>

   
   <xsd:simpleType name="occupancyType" id="st.occupancyType">  
      <xsd:annotation>
         <xsd:documentation>
      <div class="summary">Occupancy of an atomic site</div>
      <div class="description">
            <p> Primarily for crystallography. Values
         outside 0-1 are not allowed.</p> 
         </div>
      <div class="example">See <a href="el.atom">atom</a>.
      </div>
         </xsd:documentation>
      </xsd:annotation>
      <xsd:restriction base="xsd:decimal">
         <xsd:minInclusive value="0"/>
         <xsd:maxInclusive value="1"/>
      </xsd:restriction>
   </xsd:simpleType>

   <xsd:simpleType name="orderArrayType" id="st.orderArrayType">  
  <xsd:annotation>
    <xsd:documentation>
      <div class="summary">An array of bond orders</div>
      <div class="description">
      <p> (seeAlso <a href="st.orderType">orderType</a>)</p> </div>
    </xsd:documentation>
  </xsd:annotation>
  <xsd:list itemType="orderType"/>
</xsd:simpleType>

      <xsd:simpleType name="orderType" id="st.orderType">  
      <xsd:annotation>
         <xsd:documentation>
      <div class="summary">Bond order (as a string)</div>
      <div class="description">
            <p>This is purely conventional and used
       for bond/electron counting. There is no default value. 
         The emptyString attribute can be used to indicate a bond of 
         unknown or unspecified type. The interpretation of this is outside
         the scope of CML-based algorithms. It may be accompanied by a <tt>convention</tt>
         attribute on the <tt>bond</tt> which links to a dictionary.
         Example: <tt>&lt;bond convention="ccdc:9" atomRefs2="a1 a2"/&gt;</tt> could
         represent a delocalised bond in the CCDC convention.</p>
          </div>
         </xsd:documentation>
      </xsd:annotation>
      <xsd:restriction base="xsd:string">
        <xsd:enumeration value="S">
           <xsd:annotation>
             <xsd:documentation>
               <div class="summary">Single bond</div>
             </xsd:documentation>
           </xsd:annotation>
        </xsd:enumeration>
        <xsd:enumeration value="1">
           <xsd:annotation>
             <xsd:documentation>
               <div class="summary">Single bond</div>
             </xsd:documentation>
           </xsd:annotation>
        </xsd:enumeration>
        <xsd:enumeration value="D">
           <xsd:annotation>
             <xsd:documentation>
               <div class="summary">Double bond</div>
             </xsd:documentation>
           </xsd:annotation>
        </xsd:enumeration>
        <xsd:enumeration value="2">
           <xsd:annotation>
             <xsd:documentation>
               <div class="summary">Double bond</div>
             </xsd:documentation>
           </xsd:annotation>
        </xsd:enumeration>
        <xsd:enumeration value="T">
           <xsd:annotation>
             <xsd:documentation>
               <div class="summary">Triple bond</div>
             </xsd:documentation>
           </xsd:annotation>
        </xsd:enumeration>
        <xsd:enumeration value="3">
           <xsd:annotation>
             <xsd:documentation>
               <div class="summary">Triple bond</div>
             </xsd:documentation>
           </xsd:annotation>
        </xsd:enumeration>
        <xsd:enumeration value="A">
           <xsd:annotation>
             <xsd:documentation>
               <div class="summary">Aromatic bond</div>
             </xsd:documentation>
           </xsd:annotation>
        </xsd:enumeration>
      </xsd:restriction>
   </xsd:simpleType>

   <xsd:simpleType name="stereoType" id="st.stereoType">  
   <xsd:annotation>
      <xsd:documentation>
         <div class="summary">(Bond) stereochemistry (as a string)</div>
         <div class="description">
         <p>. This is purely conventional;
               . There is no default value. 
      The emptyString attribute can be used to indicate a bond of 
      unknown or unspecified type. The interpretation of this is outside
      the scope of CML-based algorithms. It may be accompanied by a <tt>convention</tt>
      attribute  which links to a dictionary
         </p> </div>
         <div class="example">
         <pre>&lt;bondArray&gt;
  &lt;bond id="b1" atomRefs2="a3 a8" order="D"&gt;
    &lt;electron bondRef="b1"/&gt;
    &lt;stereo&gt;C&lt;/stereo&gt;
  &lt;/bond&gt;
  &lt;bond id="b2" atomRefs2="a3 a8" order="S"&gt;
    &lt;stereo convention="MDL" conventionValue="6"/&gt;
  &lt;/bond&gt;
&lt;/bondArray&gt;
</pre>
         </div>
      </xsd:documentation>
   </xsd:annotation>
   <xsd:restriction base="xsd:string">
               <xsd:enumeration value="C">
   <xsd:annotation>
      <xsd:documentation>
         <div class="summary">A cis bond</div>
      </xsd:documentation>
   </xsd:annotation>
                </xsd:enumeration>
               <xsd:enumeration value="T">
   <xsd:annotation>
      <xsd:documentation>
        <div class="summary">A trans bond</div>
      </xsd:documentation>
   </xsd:annotation>
                </xsd:enumeration>
               <xsd:enumeration value="W">
   <xsd:annotation>
      <xsd:documentation>
         <div class="summary">A wedge bond</div>
      </xsd:documentation>
   </xsd:annotation>
                </xsd:enumeration>
               <xsd:enumeration value="H">
   <xsd:annotation>
      <xsd:documentation>
        <div class="summary">A hatch bond</div>
      </xsd:documentation>
   </xsd:annotation>
                </xsd:enumeration>
               <xsd:enumeration value="">
   <xsd:annotation>
      <xsd:documentation>
        <div class="summary">empty or missing</div>
      </xsd:documentation>
   </xsd:annotation>
                </xsd:enumeration>
   </xsd:restriction>
</xsd:simpleType>

   <xsd:simpleType name="torsionAngleType" id="st.torsionAngleType">  
   <xsd:annotation>
      <xsd:documentation>
        <div class="summary">The type of a torsion angle</div>
      </xsd:documentation>
   </xsd:annotation>
   <xsd:restriction base="xsd:decimal">
      <xsd:minInclusive value="-360.0"/>
      <xsd:maxInclusive value="360.0"/>
   </xsd:restriction>
</xsd:simpleType>


   <xsd:attributeGroup id="attGp.atomRef" name="atomRef">
  <xsd:attribute id="att.atomRef" name="atomRef" type="atomRefType">
    <xsd:annotation>
      <xsd:documentation>
        <div class="summary">A reference to an atom.</div> 
        <div class="description">Typical use would be a bond with only one atom 
	(e.g. the other end is to a bond or electrons)</div> 
      </xsd:documentation>
    </xsd:annotation>
  </xsd:attribute>
</xsd:attributeGroup>
   

   <xsd:attributeGroup id="attGp.atomRefArray" name="atomRefArray">
  <xsd:attribute id="att.atomRefArray" name="atomRefArray" type="atomRefArrayType">
    <xsd:annotation>
      <xsd:documentation>
        <div class="summary">An array of references to atoms.</div> 
        <div class="description">Typical use would be to atoms defining a plane</div> 
      </xsd:documentation>
    </xsd:annotation>
  </xsd:attribute>
</xsd:attributeGroup>
   

   <xsd:attributeGroup id="attGp.atomRefs2" name="atomRefs2">
  <xsd:attribute id="att.atomRefs2" name="atomRefs2" type="atomRefs2Type">
    <xsd:annotation>
      <xsd:documentation>
        <div class="summary">A list of two references to atoms.</div> 
        <div class="description">Typically used for defining bonds</div> 
      </xsd:documentation>
    </xsd:annotation>
  </xsd:attribute>
</xsd:attributeGroup>
   

   <xsd:attributeGroup id="attGp.atomRefs3" name="atomRefs3">
  <xsd:attribute id="att.atomRefs3" name="atomRefs3" type="atomRefs3Type">
    <xsd:annotation>
      <xsd:documentation>
        <div class="summary">A list of three references to atoms.</div> 
        <div class="description">Typically used for defining angles, 
        but could also be used to define a three-centre bond.</div> 
      </xsd:documentation>
    </xsd:annotation>
  </xsd:attribute>
</xsd:attributeGroup>
   

   <xsd:attributeGroup id="attGroup.atomRefs4" name="atomRefs4">
  <xsd:attribute id="att.atomRefs4" name="atomRefs4" type="atomRefs4Type">
    <xsd:annotation>
      <xsd:documentation>
        <div class="summary">A list of 4 references to atoms.</div> 
        <div class="description">Typically used for defining torsions and atomParities, 
        but could also be used to define a four-centre bond.</div> 
      </xsd:documentation>
    </xsd:annotation>
  </xsd:attribute>
</xsd:attributeGroup>
   

   <xsd:attributeGroup id="attGp.angleUnits" name="angleUnits">
  <xsd:attribute id="att.angleUnits" name="units" type="angleUnitsType">
    <xsd:annotation>
      <xsd:documentation>
        <div class="summary">Restricts units to radians or degrees</div> 
        <div class="description"/> 
      </xsd:documentation>
    </xsd:annotation>
  </xsd:attribute>
</xsd:attributeGroup>
   


   <xsd:simpleType name="nonNegativeAngleType" id="st.nonNegativeAngleType">  
  <xsd:annotation>
    <xsd:documentation>
      <div class="summary">A non-signed angle, such as a bond angle. 
      Note that we also provide positiveAngleType (e.g. for cell angles) and
      torsionAngleType for - guess what - <a href="el.torsion">torsion</a>.</div>
      <div class="description">
        <p>Re-used by <a href="el.angle">angle</a></p>
      </div>
      <div class="example">
       <pre>&lt;scalar dataType="nonNegativeAngleType"&gt;123&lt;/scalar&gt;  
</pre>
      </div>
    </xsd:documentation>