cmlall.xsd

化学图形处理软件

                <xsd:enumeration value="xsd:unsignedShort"/>
                <xsd:enumeration value="xsd:unsignedByte"/>
                <xsd:enumeration value="xsd:positiveInteger"/>
            </xsd:restriction>
        </xsd:simpleType>
        <xsd:simpleType>
            <xsd:restriction base="namespaceRefType"/>
        </xsd:simpleType>
    </xsd:union>
</xsd:simpleType><xsd:simpleType name="errorValueArrayType" id="st.errorValueArrayType" xmlns:h="http://www.w3.org/1999/xhtml">
    <xsd:annotation>
        <xsd:documentation>
            <h:div class="summary">Array of error estimate values.</h:div>
            <h:div class="description">An observed or calculated estimate of the error in the value of a numeric quantity. It should be ignored for dataTypes such as URL, date or string. The statistical basis of the errorValueType is not defined - it could be a range, an estimated standard deviation, an observed standard error, etc. This information can be added through _errorBasisType_.</h:div>
            <h:div class="example" href="scalar1.xml"/>
        </xsd:documentation>
    </xsd:annotation>
    <xsd:list itemType="errorValueType"/>
</xsd:simpleType><xsd:simpleType name="floatArrayType" id="st.floatArrayType" xmlns:h="http://www.w3.org/1999/xhtml">
    <xsd:annotation>
        <xsd:documentation>
            <h:div class="summary">An array of floats.</h:div>
            <h:div class="description">An array of floats or other real numbers. Not used in STM Schema, but re-used by CML and other languages.</h:div>
            <h:div class="example" href="floatArrayType1.xml"/>
        </xsd:documentation>
    </xsd:annotation>
    <xsd:list itemType="xsd:float"/>
</xsd:simpleType><xsd:simpleType name="delimiterType" id="st.delimiterType" xmlns:h="http://www.w3.org/1999/xhtml">
    <xsd:annotation>
        <xsd:documentation>
            <h:div class="summary">A single non-whitespace character to separate components in arrays.</h:div>
            <h:div class="description">
                <h:p>Some STMML elements (such as <h:a href="el.array">array</h:a>) have
        content representing concatenated values. The default separator is
        whitespace (which can be normalised) and this should be used whenever
        possible. However in some cases the values are empty, or contain whitespace or other
        problematic punctuation, and a delimiter is required.</h:p>
                <h:p>Note that the content string MUST start and end with the delimiter so
        there is no ambiguity as to what the components are. Only printable
        characters from the ASCII character set should be used, and character
        entities should be avoided.</h:p>
                <h:p>When delimiters are used to separate precise whitespace this should always
        consist of spaces and not the other allowed whitespace characters 
        (newline, tabs, etc.). If the latter are important it is probably best to redesign
        the application.</h:p>
                <h:p>At present there is a controlled pattern of characters selected so as not to collide with common usage in XML document</h:p></h:div>
            <h:div class="example" href="delimiterType1.xml">

                <h:em>The values in the array are</h:em>
  "A", "B12", "" (empty string) and "D and   E" 
 <h:em>note the spaces</h:em></h:div>
        </xsd:documentation>
    </xsd:annotation>
    <xsd:restriction base="xsd:string">
        <xsd:pattern value="\!\$\%\^\*\@\~\;\#\,\/\|"/>
    </xsd:restriction>
</xsd:simpleType><xsd:simpleType name="sizeType" id="st.sizeType" xmlns:h="http://www.w3.org/1999/xhtml">
    <xsd:annotation>
        <xsd:documentation>
            <h:div class="summary">The size of an array.</h:div>
            <h:div class="description">The size of an array. Redundant, but serves as a check for processing software (useful if delimiters are used).</h:div>
        </xsd:documentation>
    </xsd:annotation>
    <xsd:restriction base="xsd:nonNegativeInteger"/>
</xsd:simpleType><xsd:simpleType name="elementTypeType" id="st.elementTypeType" xmlns:h="http://www.w3.org/1999/xhtml">
    <xsd:annotation>
        <xsd:documentation>
            <h:div class="summary">Allowed elementType values.</h:div>
            <h:div class="description">
                <h:p>The periodic table (up to
         element number 118. In addition the following strings are allowed:
         <h:ul>
            <h:li><h:tt>Du</h:tt>. ("dummy") This does not correspond to a "real" atom and can 
         support a point in space or within a chemical graph.</h:li>
                        <h:li>
                            <h:tt>R</h:tt>. ("R-group") This indicates that an atom or group of atoms could be attached at this point. </h:li>
                    </h:ul>
                </h:p></h:div>
            <h:div class="example" href="elementTypeType1.xml"/>
        </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:annotation>
                        <xsd:documentation>
                            <h:div class="summary">Any isotope of hydrogen.</h:div>
                            <h:div class="description">
                                <h:p>There are no special element symbols for D and T which should use the <h:tt>isotope</h:tt> attribute. </h:p></h:div>
                        </xsd:documentation>
                    </xsd:annotation>
                </xsd:enumeration>
                <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:enumeration value="Du">
                    <xsd:annotation>
                        <xsd:documentation>
                            <h:div class="summary">A point or object with no chemical semantics.</h:div>
                            <h:div class="description">
                                <h:p>Examples can be centroids, bond-midpoints, orienting "atoms" in small z-matrices. </h:p>
                                <h:p>Note "Dummy" has the same semantics but is now deprecated.</h:p></h:div>
                        </xsd:documentation>
                    </xsd:annotation>
                </xsd:enumeration>

                <xsd:enumeration value="R">
                    <xsd:annotation>
                        <xsd:documentation>

                            <h:div class="summary">A point at which an atom or group might be attached.</h:div>
                            <h:div class="description">
                                <h:p>Examples are abbreviated organic functional groups, Markush representations, polymers, unknown atoms, etc. Semantics may be determined by the <h:tt>role</h:tt> attribute on the atom. </h:p></h:div>
                        </xsd:documentation>
                    </xsd:annotation>
                </xsd:enumeration>

            </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="formalChargeType" id="st.formalChargeType" xmlns:h="http://www.w3.org/1999/xhtml">
    <xsd:annotation>
        <xsd:documentation>
            <h:div class="summary">The formal charge on an object.</h:div>
            <h:div class="description">Used for electron-bookeeping. This has no relation to its calculated (fractional) charge or oxidation state.</h:div>
            <h:div class="example" href="formalChargeType1.xml"/>
        </xsd:documentation>
    </xsd:annotation>
    <xsd:restriction base="xsd:integer"/>
</xsd:simpleType><xsd:simpleType name="hydrogenCountType" id="st.hydrogenCountType" xmlns:h="http://www.w3.org/1999/xhtml">
    <xsd:annotation>
        <xsd:documentation>
            <h:div class="summary">The total number of hydrogen atoms bonded to an object.</h:div>