cmlall.xsd

化学图形处理软件

            <h:div class="description">The total number of hydrogen atoms bonded to an atom or contained in a molecule, 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. 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.</h:div>
            <h:div class="example" href="atom1.xml"/>
        </xsd:documentation>
    </xsd:annotation>
    <xsd:restriction base="xsd:nonNegativeInteger"/>
</xsd:simpleType><xsd:simpleType name="occupancyType" id="st.occupancyType" xmlns:h="http://www.w3.org/1999/xhtml">
    <xsd:annotation>
        <xsd:documentation>
            <h:div class="summary">A floating point number between 0 and 1 inclusive</h:div>
            <h:div class="description">Originally for crystallographic occupancy but re-usable for fractinal yield, etc.</h:div>
            <h:div class="example" href="atom1.xml"/>
        </xsd:documentation>
    </xsd:annotation>
    <xsd:restriction base="xsd:float">
        <xsd:minInclusive value="0"/>
        <xsd:maxInclusive value="1"/>
    </xsd:restriction>
</xsd:simpleType><xsd:simpleType name="elementTypeArrayType" id="st.elementTypeArrayType" xmlns:h="http://www.w3.org/1999/xhtml">
    <xsd:annotation>
        <xsd:documentation>
            <h:div class="summary">An array of elementTypes.</h:div>
            <h:div class="description">Instances of this type will be used in array-style representation of atoms.</h:div>
            <h:div class="example" href="elementTypeArrayType1.xml"/>
        </xsd:documentation>
    </xsd:annotation>
    <xsd:list itemType="elementTypeType"/>
</xsd:simpleType><xsd:simpleType name="countArrayType" id="st.countArrayType" xmlns:h="http://www.w3.org/1999/xhtml">
    <xsd:annotation>
        <xsd:documentation>
            <h:div class="summary">Array of counts.</h:div>
        </xsd:documentation>
    </xsd:annotation>
    <xsd:list itemType="countType"/>
</xsd:simpleType><xsd:simpleType name="formalChargeArrayType" id="st.formalChargeArrayType" xmlns:h="http://www.w3.org/1999/xhtml">
    <xsd:annotation>
        <xsd:documentation>
            <h:div class="summary">Array of formalCharges.</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:list itemType="formalChargeType"/>
</xsd:simpleType><xsd:simpleType name="hydrogenCountArrayType" id="st.hydrogenCountArrayType" xmlns:h="http://www.w3.org/1999/xhtml">
    <xsd:annotation>
        <xsd:documentation>
            <h:div class="summary">Array of hydrogenCounts.</h:div>
            <h:div class="description">The total number of hydrogen atoms bonded to an atom or contained in a molecule, 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. 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.</h:div>
            <h:div class="example" href="atom1.xml"/>
        </xsd:documentation>
    </xsd:annotation>
    <xsd:list itemType="hydrogenCountType"/>
</xsd:simpleType><xsd:simpleType name="occupancyArrayType" id="st.occupancyArrayType" xmlns:h="http://www.w3.org/1999/xhtml">
    <xsd:annotation>
        <xsd:documentation>
            <h:div class="summary">Array of atomic occupancies.</h:div>
            <h:div class="description">Primarily for crystallography. Values outside 0-1 are not allowed.</h:div>
            <h:div class="example" href="atom1.xml"/>
        </xsd:documentation>
    </xsd:annotation>
    <xsd:list itemType="occupancyType"/>
</xsd:simpleType><xsd:simpleType name="coordinateComponentArrayType" id="st.coordinateComponentArrayType" xmlns:h="http://www.w3.org/1999/xhtml">
    <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:float"/>
</xsd:simpleType><xsd:simpleType name="atomRefArrayType" id="st.atomRefArrayType" xmlns:h="http://www.w3.org/1999/xhtml">
    <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="atomRefType" id="st.atomRefType" xmlns:h="http://www.w3.org/1999/xhtml">
    <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="atomRefs4Type" id="st.atomRefs4Type" xmlns:h="http://www.w3.org/1999/xhtml">
    <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="vector3Type" id="st.vector3Type" xmlns:h="http://www.w3.org/1999/xhtml">
    <xsd:annotation>
        <xsd:documentation>
            <h:div class="summary">A vector in 3-space.</h:div>
            <h:div class="description">No constraints on magnitude (i.e. could be zero.</h:div>
            <h:div class="example" href="vector31.xml"/>
        </xsd:documentation>
    </xsd:annotation>
    <xsd:restriction>
        <xsd:simpleType>
            <xsd:list itemType="xsd:float"/>
        </xsd:simpleType>
        <xsd:length value="3"/>
    </xsd:restriction>
</xsd:simpleType><xsd:simpleType name="atomRefs2Type" id="st.atomRefs2Type" xmlns:h="http://www.w3.org/1999/xhtml">
    <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="bondRefArrayType" id="st.bondRefArrayType" xmlns:h="http://www.w3.org/1999/xhtml">
    <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="orderType" id="st.orderType" xmlns:h="http://www.w3.org/1999/xhtml">
    <xsd:annotation>
        <xsd:documentation>
            <h:div class="summary">Bond order.</h:div>
            <h:div class="description">
                <h: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 <h:tt>convention</h:tt>
         attribute on the <h:tt>bond</h:tt> which links to a dictionary.
         Example: <h:tt>&lt;bond convention="ccdc:9" atomRefs2="a1 a2"/&gt;</h:tt> could
         represent a delocalised bond in the CCDC convention.</h:p></h:div>
        </xsd:documentation>
    </xsd:annotation>
    <xsd:union>
        <xsd:simpleType>
            <xsd:restriction base="xsd:string">
                <xsd:enumeration value="hbond">
                    <xsd:annotation>
                        <xsd:documentation>
                            <h:div class="summary">Hydrogen bond.</h:div>
                            <h:div class="description">Carries no semantics but will normally be between a hydrogen atom and an element with lone pairs.</h:div>
                        </xsd:documentation>
                    </xsd:annotation>
                </xsd:enumeration>
                <xsd:enumeration value="partial01">
                    <xsd:annotation>
                        <xsd:documentation>
                            <h:div class="summary">Partial bond.</h:div>
                            <h:div class="description">Can be used for a partial bond in a transition state, intermolecular interaction, etc. There is no numeric value associated and the bond order could be anywhere between 0 and single.</h:div>
                        </xsd:documentation>
                    </xsd:annotation>
                </xsd:enumeration>
                <xsd:enumeration value="S">
                    <xsd:annotation>
                        <xsd:documentation>
                            <h:div class="summary">Single bond.</h:div>
                            <h:div class="description">synonymous with "1.</h:div>
                        </xsd:documentation>
                    </xsd:annotation>
                </xsd:enumeration>
                <xsd:enumeration value="1">
                    <xsd:annotation>
                        <xsd:documentation>
                            <h:div class="summary">Single bond.</h:div>
                        </xsd:documentation>
                    </xsd:annotation>
                </xsd:enumeration>
                <xsd:enumeration value="partial12">
                    <xsd:annotation>
                        <xsd:documentation>
                            <h:div class="summary">Intermediate between 1 and .</h:div>
                            <h:div class="description">Could be used for a transition state or a delocalised system.</h:div>
                        </xsd:documentation>
                    </xsd:annotation>
                </xsd:enumeration>
                <xsd:enumeration value="D">
                    <xsd:annotation>
                        <xsd:documentation>
                            <h:div class="summary">Double bond.</h:div>
                        </xsd:documentation>
                    </xsd:annotation>
                </xsd:enumeration>
                <xsd:enumeration value="2">
                    <xsd:annotation>
                        <xsd:documentation>
                            <h:div class="summary">Double bond.</h:div>
                        </xsd:documentation>
                    </xsd:annotation>
                </xsd:enumeration>
                <xsd:enumeration value="partial23">
                    <xsd:annotation>
                        <xsd:documentation>
                            <h:div class="summary">Intermediate between 2 and .</h:div>
                            <h:div class="description">Could be used for a transition state or a delocalised system.</h:div>
                        </xsd:documentation>
                    </xsd:annotation>
                </xsd:enumeration>
                <xsd:enumeration value="T">
                    <xsd:annotation>
                        <xsd:documentation>
                            <h:div class="summary">Triple bond.</h:div>
                        </xsd:documentation>
                    </xsd:annotation>
                </xsd:enumeration>
                <xsd:enumeration value="3">
                    <xsd:annotation>
                        <xsd:documentation>
                            <h:div class="summary">Triple bond.</h:div>
                        </xsd:documentation>
                    </xsd:annotation>
                </xsd:enumeration>
                <xsd:enumeration value="A">
                    <xsd:annotation>
                        <xsd:documentation>
                            <h:div class="summary">Aromatic bond.</h:div>
                        </xsd:documentation>
                    </xsd:annotation>
                </xsd:enumeration>
            </xsd:restriction>
        </xsd:simpleType>
        <xsd:simpleType>
            <xsd:restriction base="namespaceRefType"/>
        </xsd:simpleType>
    </xsd:union>

</xsd:simpleType><xsd:simpleType name="orderArrayType" id="st.orderArrayType" xmlns:h="http://www.w3.org/1999/xhtml">
    <xsd:annotation>
        <xsd:documentation>
            <h:div class="summary">An array of bond orders.</h:div>