XML

XML is simply a way to format data in the form of containers, or a tree. For example, the clogp verbose output from the pcmodels program could be formatted in XML as


<?xml version="1.0" standalone="yes"?>
<Clogp>
  <logPstar>3.90</logPstar>
  <SMILES>CCCCCC</SMILES>
  <HexSmiles>434343434343</HexSmiles>
  <ATOM_NUM>123456</ATOM_NUM>
  <ISOC-ID>AAAAAA</ISOC-ID>
  <FRAG-ID>......</FRAG-ID>
  <H-COUNT>322223</H-COUNT>

  <Result>
    <Type>DB=17</Type>
    <Synopsis>All fragments measured</Synopsis>
    <ClogpVersion>4.02</ClogpVersion>
    <Clogp>3.868</Clogp>
  </Result>

  <Rows>
    <Row>
      <Class>Carbon</Class>
      <Type></Type>
      <LCD>6 aliphatic isolating carbons</LCD>
      <Comment></Comment>
      <Value>1.170</Value>
    </Row>
    <Row>
      <Class>ExFragment</Class>
      <Type>Hydrog</Type>
      <LCD>14 hydrogens on isolating carbons</LCD>
      <Comment></Comment>
      <Value>3.178</Value>
    </Row>
    <Row>
      <Class>ExFragment</Class>
      <Type>Bonds</Type>
      <LCD>4 chain and 0 alicyclic (net)</LCD>
      <Comment></Comment>
      <Value>-0.480</Value>
    </Row>
  </Rows>
</Clogp>

More information on XML can be obtained from

The Oreilly XML Web site
The book "XML Elements of Style" by Simon St. Laurent, McGraw Hill Publishers
Any of the hundreds of web sources from a search on "XML"

Daylight CIS Inc.

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