atomParity

<h:div class="summary">The stereochemistry round an atom centre.</h:div>
<h:div class="description">It follows the convention of the MIF format, and uses 4 distinct atoms to define the chirality. These can be any atoms (though they are normally bonded to the current atom). There is no default order and the order is defined by the atoms in the atomRefs4 attribute. If there are only 3 ligands, the current atom should be included in the 4 atomRefs.
  <h:p>The value of the parity is a signed number. (It can only be zero if two or more atoms are coincident or the configuration is planar). The sign is the sign of the chiral volume created by the four atoms (a1, a2, a3, a4):</h:p>
  <h:pre>| 1 1 1 1 | | x1 x2 x3 x4 | | y1 y2 y3 y4 | | z1 z2 z3 z4 |</h:pre>
  <h:p>Note that
    <h:tt>atomParity</h:tt>cannot be used with the *Array syntax for atoms.</h:p>
</h:div>
<h:div class="example" href="atomParity1.xml"/>

Element Information

Model

Attributes

QName Type Fixed Default Use Inheritable Annotation
atomRefs4 atomRefs4Type optional
<h:div class="summary">A list of 4 references to atoms.</h:div>
<h:div class="description">Typically used for defining torsions and atomParities, but could also be used to define a four-centre bond.</h:div>
convention namespaceRefType optional
<h:div class="summary">A reference to a convention.</h:div>
<h:div class="description">There is no controlled vocabulary for conventions, but the author must ensure that the semantics are openly available and that there are mechanisms for implementation. The convention is inherited by all the subelements, so that a convention for
  <h:tt>molecule</h:tt>would by default extend to its
  <h:tt>bond</h:tt>and
  <h:tt>atom</h:tt>children. This can be overwritten if necessary by an explicit
  <h:tt>convention</h:tt>.
  <h:p>It may be useful to create conventions with namespaces (e.g.
    <h:tt>iupac:name</h:tt>). Use of
    <h:tt>convention</h:tt>will normally require non-STMML semantics, and should be used with caution. We would expect that conventions prefixed with "ISO" would be useful, such as ISO8601 for dateTimes.</h:p>
  <h:p>There is no default, but the conventions of STMML or the related language (e.g. CML) will be assumed.</h:p>
</h:div>
<h:div class="example" id="ex" href="convGroup1.xml"/>
dictRef namespaceRefType optional
<h:div class="summary">A reference to a dictionary entry.</h:div>
<h:div class="description">Elements in data instances such as _scalar_ may have a
  <h:tt>dictRef</h:tt>attribute to point to an entry in a dictionary. To avoid excessive use of (mutable) filenames and URIs we recommend a namespace prefix, mapped to a namespace URI in the normal manner. In this case, of course, the namespace URI must point to a real XML doc containing _entry_ elements and validated against STMML Schema.
  <h:p>Where there is concern about the dictionary becoming separated from the doc the dictionary entries can be physically included as part of the data instance and the normal XPointer addressing mechanism can be used.</h:p>
  <h:p>This attribute can also be used on _dictionary_ elements to define the namespace prefix</h:p>
</h:div>
<h:div class="example" href="dictRefGroup1.xml"/>
id idType optional
<h:div class="summary">A unique ID for an element.</h:div>
<h:div class="description">Id is used for machine identification of elements and in general should not have application semantics. It is similar to the XML ID type as containing only alphanumerics, '_', ',' and '-' and and must start with an alphabetic character. Ids are case sensitive. Ids should be unique within local scope, thus all atoms within a molecule should have unique ids, but separated molecules within a doc (such as a published article) might have identical ids. Software should be able to search local scope (e.g. all atoms within a molecule). However this is under constant review.</h:div>
title xsd:string optional
<h:div class="summary">A title on an element.</h:div>
<h:div class="description">No controlled value.</h:div>
<h:div class="example" href="title1.xml"/>
Wildcard: ANY attribute from ANY namespace OTHER than 'http://www.xml-cml.org/schema'

Source

<xsd:element name="atomParity" id="el.atomParity" substitutionGroup="anyCml">
  <xsd:annotation>
    <xsd:documentation>
      <h:div class="summary">The stereochemistry round an atom centre.</h:div>
      <h:div class="description">It follows the convention of the MIF format, and uses 4 distinct atoms to define the chirality. These can be any atoms (though they are normally bonded to the current atom). There is no default order and the order is defined by the atoms in the atomRefs4 attribute. If there are only 3 ligands, the current atom should be included in the 4 atomRefs.
        <h:p>The value of the parity is a signed number. (It can only be zero if two or more atoms are coincident or the configuration is planar). The sign is the sign of the chiral volume created by the four atoms (a1, a2, a3, a4):</h:p>
        <h:pre>| 1 1 1 1 | | x1 x2 x3 x4 | | y1 y2 y3 y4 | | z1 z2 z3 z4 |</h:pre>
        <h:p>Note that
          <h:tt>atomParity</h:tt>cannot be used with the *Array syntax for atoms.</h:p>
      </h:div>
      <h:div class="example" href="atomParity1.xml"/>
    </xsd:documentation>
  </xsd:annotation>
  <xsd:complexType>
    <xsd:simpleContent>
      <xsd:extension base="xsd:double">
        <xsd:attributeGroup ref="title"/>
        <xsd:attributeGroup ref="id"/>
        <xsd:attributeGroup ref="convention"/>
        <xsd:attributeGroup ref="dictRef"/>
        <xsd:attributeGroup ref="atomRefs4"/>
        <xsd:anyAttribute namespace="##other" processContents="lax"/>
      </xsd:extension>
    </xsd:simpleContent>
  </xsd:complexType>
</xsd:element>

Sample