cmlcore.xsd

化学图形处理软件

    </atomArray>
  </molecule>
</cml>
  
    
</pre>
         </div>
      </xsd:documentation>
      <xsd:appinfo>
      </xsd:appinfo>
   </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="bondRefType" id="st.bondRefType">  
  <xsd:annotation>
    <xsd:documentation>
      <div class="summary">A reference to an existing bond</div>
           <div class="general"><p>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.</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:appinfo>
      <sch:pattern xmlns="http://www.ascc.net/xml/schematron" name="bondRef">
        <sch:rule context="bond[@bondRefs2] | stereo[@bondRefs2]">
          <sch:assert diagnostics="bondRefFormat" test="//bond/@id=substring-before(normalize-space(@bondRef), ' ')">bond in bondRef must point to existing bond</sch:assert>
        </sch:rule>
      </sch:pattern>
      <sch:diagnostics>
        <sch:diagnostic id="bondRefFormat">
         Bad bondRef: <xsd:value-of select="@bondRef"/>
        </sch:diagnostic>
      </sch:diagnostics> 
    </xsd:appinfo>
  </xsd:annotation>
  <xsd:restriction base="xsd:string">
    <xsd:pattern value="\s*\S+\s*"/>
  </xsd:restriction>
</xsd:simpleType>
 
   
   <xsd:simpleType name="bondRefArrayType" id="st.bondRefArrayType">  
      <xsd:annotation>
         <xsd:documentation>
      <div class="summary">An array of references to bonds</div>
      <div class="description">
            <p>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.</p> </div>
      <div class="example">
       <pre>
       </pre>
      </div>
         </xsd:documentation>
         <xsd:appinfo>
         </xsd:appinfo>
      </xsd:annotation>
      <xsd:list itemType="bondRefType"/>
   </xsd:simpleType>
 
   <xsd:simpleType name="elementTypeType" id="st.elementTypeType">   
  <xsd:annotation>
    <xsd:documentation>
      <div class="summary">Allowed <tt>elementType</tt> values</div>
      <div class="description">
        <p>The periodic table (up to
         element number 118. In addition the following strings are allowed:
         <ul>
            <li><tt>Dummy</tt>. This does not correspond to a "real" atom and can 
         support a point in space or within a chemical graph.</li>
         </ul>
         </p> 
      </div>
      <div class="example">
        <pre>&lt;atomArray&gt;
  &lt;atom id="a1" elementType="C"/&gt;
  &lt;atom id="a2" elementType="N"/&gt;
  &lt;atom id="a3" elementType="Pb"/&gt;
  &lt;atom id="a4" elementType="Dummy"/&gt;
&lt;/atomArray&gt;
</pre>
      </div>
    </xsd:documentation>
  </xsd:annotation>
  <xsd:union>
        <xsd:simpleType>
          <xsd:restriction base="xsd:string">
            <xsd:enumeration value="Ac"/>
            <xsd:enumeration value="Al"/>
            <xsd:enumeration value="Ag"/>
            <xsd:enumeration value="Am"/>
            <xsd:enumeration value="Ar"/>
            <xsd:enumeration value="As"/>
            <xsd:enumeration value="At"/>
            <xsd:enumeration value="Au"/>
            <xsd:enumeration value="B"/>
            <xsd:enumeration value="Ba"/>
            <xsd:enumeration value="Bh"/>
            <xsd:enumeration value="Bi"/>
            <xsd:enumeration value="Be"/>
            <xsd:enumeration value="Bk"/>
            <xsd:enumeration value="Br"/>
            <xsd:enumeration value="C"/>
            <xsd:enumeration value="Ca"/>
            <xsd:enumeration value="Cd"/>
            <xsd:enumeration value="Ce"/>
            <xsd:enumeration value="Cf"/>
            <xsd:enumeration value="Cl"/>
            <xsd:enumeration value="Cm"/>
            <xsd:enumeration value="Co"/>
            <xsd:enumeration value="Cr"/>
            <xsd:enumeration value="Cs"/>
            <xsd:enumeration value="Cu"/>
            <xsd:enumeration value="Db"/>
            <xsd:enumeration value="Dy"/>
            <xsd:enumeration value="Er"/>
            <xsd:enumeration value="Es"/>
            <xsd:enumeration value="Eu"/>
            <xsd:enumeration value="F"/>
            <xsd:enumeration value="Fe"/>
            <xsd:enumeration value="Fm"/>
            <xsd:enumeration value="Fr"/>
            <xsd:enumeration value="Ga"/>
            <xsd:enumeration value="Gd"/>
            <xsd:enumeration value="Ge"/>
            <xsd:enumeration value="H"/>
            <xsd:enumeration value="He"/>
            <xsd:enumeration value="Hf"/>
            <xsd:enumeration value="Hg"/>
            <xsd:enumeration value="Ho"/>
            <xsd:enumeration value="Hs"/>
            <xsd:enumeration value="I"/>
            <xsd:enumeration value="In"/>
            <xsd:enumeration value="Ir"/>
            <xsd:enumeration value="K"/>
            <xsd:enumeration value="Kr"/>
            <xsd:enumeration value="La"/>
            <xsd:enumeration value="Li"/>
            <xsd:enumeration value="Lr"/>
            <xsd:enumeration value="Lu"/>
            <xsd:enumeration value="Md"/>
            <xsd:enumeration value="Mg"/>
            <xsd:enumeration value="Mn"/>
            <xsd:enumeration value="Mo"/>
            <xsd:enumeration value="Mt"/>
            <xsd:enumeration value="N"/>
            <xsd:enumeration value="Na"/>
            <xsd:enumeration value="Nb"/>
            <xsd:enumeration value="Nd"/>
            <xsd:enumeration value="Ne"/>
            <xsd:enumeration value="Ni"/>
            <xsd:enumeration value="No"/>
            <xsd:enumeration value="Np"/>
            <xsd:enumeration value="O"/>
            <xsd:enumeration value="Os"/>
            <xsd:enumeration value="P"/>
            <xsd:enumeration value="Pa"/>
            <xsd:enumeration value="Pb"/>
            <xsd:enumeration value="Pd"/>
            <xsd:enumeration value="Pm"/>
            <xsd:enumeration value="Po"/>
            <xsd:enumeration value="Pr"/>
            <xsd:enumeration value="Pt"/>
            <xsd:enumeration value="Pu"/>
            <xsd:enumeration value="Ra"/>
            <xsd:enumeration value="Rb"/>
            <xsd:enumeration value="Re"/>
            <xsd:enumeration value="Rf"/>
            <xsd:enumeration value="Rh"/>
            <xsd:enumeration value="Rn"/>
            <xsd:enumeration value="Ru"/>
            <xsd:enumeration value="S"/>
            <xsd:enumeration value="Sb"/>
            <xsd:enumeration value="Sc"/>
            <xsd:enumeration value="Se"/>
            <xsd:enumeration value="Sg"/>
            <xsd:enumeration value="Si"/>
            <xsd:enumeration value="Sm"/>
            <xsd:enumeration value="Sn"/>
            <xsd:enumeration value="Sr"/>
            <xsd:enumeration value="Ta"/>
            <xsd:enumeration value="Tb"/>
            <xsd:enumeration value="Tc"/>
            <xsd:enumeration value="Te"/>
            <xsd:enumeration value="Th"/>
            <xsd:enumeration value="Ti"/>
            <xsd:enumeration value="Tl"/>
            <xsd:enumeration value="Tm"/>
            <xsd:enumeration value="U"/>
            <xsd:enumeration value="Uun"/>
            <xsd:enumeration value="Uuu"/>
            <xsd:enumeration value="Uub"/>
            <xsd:enumeration value="Uut"/>
            <xsd:enumeration value="Uuq"/>
            <xsd:enumeration value="Uup"/>
            <xsd:enumeration value="Uuh"/>
            <xsd:enumeration value="Uus"/>
            <xsd:enumeration value="Uuo"/>
            <xsd:enumeration value="V"/>
            <xsd:enumeration value="W"/>
            <xsd:enumeration value="Xe"/>
            <xsd:enumeration value="Y"/>
            <xsd:enumeration value="Yb"/>
            <xsd:enumeration value="Zn"/>
            <xsd:enumeration value="Zr"/>
    
            <xsd:enumeration value="Dummy"/>
          </xsd:restriction>
        </xsd:simpleType>
        <xsd:simpleType>
          <xsd:restriction base="xsd:string">
            <xsd:pattern value="[A-Za-z]+:[A-Za-z][A-Za-z0-9\-]+"/>
          </xsd:restriction>
        </xsd:simpleType>
      </xsd:union>
   </xsd:simpleType>

      <xsd:simpleType name="elementTypeArrayType" id="st.elementTypeArrayType">  
      <xsd:annotation>
         <xsd:documentation>
      <div class="summary">An array of elementTypes</div>
      <div class="description">
            <p>Instances of this type will
         be used in array-style representation of atoms.</p> </div>
      <div class="example">
       <pre>&lt;atomArray elementType="O N S Pb"/&gt;
</pre>
      </div>
         </xsd:documentation>
      </xsd:annotation>
      <xsd:list itemType="elementTypeType"/>
   </xsd:simpleType>

      <xsd:simpleType name="formalChargeType" id="st.formalChargeType">  
      <xsd:annotation>
         <xsd:documentation>
      <div class="summary">The formal charge on an atom</div>
      <div class="description">
            <p>Used for electron-bookeeping.
         This has no relation to its
         calculated (fractional) charge.</p> </div>
      <div class="example">
       <pre>
&lt;atomArray&gt;
  &lt;atom id="a1" elementType="N" formalCharge="+1"/&gt;
  &lt;atom id="a2" elementType="O" formalCharge="-1"/&gt;
&lt;/atomArray&gt;

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

      <xsd:simpleType name="formulaType" id="st.formulaType">  
      <xsd:annotation>
         <xsd:documentation>
      <div class="summary">A concise representation for a molecular formula</div>
      <div class="description">
            <p>This MUST adhere to a whitespaced syntax so that it is trivially machine-parsable.
            Each element is followed by its count, and the string is optionally ended
            by a formal charge. NO brackets or other nesting is allowed.</p>
      </div>
      <div class="example">
       <pre>
&lt;stm:list xmlns:stm="http://www.xml-cml.org/schema/stmml"&gt;
  &lt;formula id="methane" concise="C 1 H 4"/&gt;
  &lt;formula id="chloroacetate" concise="Cl 1 H 2 C 2 O 2 -1"/&gt;
  &lt;formula id="sodiumSulfate"&gt;
    &lt;formula concise="H 2 O 1" count="10"/&gt;
    &lt;formula concise="Na 1 +1" count="2"/&gt;
    &lt;formula concise="S 1 O 4 -2"/&gt;
  &lt;/formula&gt;
&lt;/stm:list&gt;

       </pre>
      </div>
         </xsd:documentation>
         <xsd:appinfo>
         </xsd:appinfo>
      </xsd:annotation>
      <xsd:restriction base="xsd:string">
         <xsd:pattern value="\s*([A-Z][a-z]?\s+[1-9][0-9]*)(\s+[A-Z][a-z]?\s+[1-9][0-9]*)*(\s+[-|+]?[0-9]+)?\s*"/>
      </xsd:restriction>
   </xsd:simpleType>

   <xsd:simpleType name="hydrogenCountType" id="st.hydrogenCountType">
   <xsd:annotation>
      <xsd:documentation>
      <div class="summary">The total number of hydrogen atoms bonded to an atom</div>
      <div class="description">
         <p>The total number of hydrogen atoms bonded to an atom, whether
      explicitly included as atoms or not. It is an error to have hydrogen count
      less than the explicit hydrogen count. There is no default value and no assumptions
      about hydrogen Count can be made if it is not given. </p>
         <p>If hydrogenCount is given on every atom, then the values can be summed to give
      the total hydrogenCount for the (sub)molecule. Because of this hydrogenCount
      should not be used where hydrogen atoms bridge 2 or more atoms.</p>
      </div>
      <div class="example">
       <pre>

&lt;atom id="a1" title="O3'" elementType="O"