2.3. Atom Type - Generic

2.3.1. XML Schema

The XML schema for the Atom Type - Generic has the following representation (design mode representation using Liquid XML Studio):


The general attributes (describing the entire set of atoms) are given by:

General Attributes Cardinality Value/Definition
Nomenclature Fixed Generic
comment Optional Comment attached to set of atoms

The specific attributes (attached to each atom description) are given by:

Specific Attributes Cardinality Value/Definition
Description Required Description of the atom
Element Required Corresponding element of the atom
AtomicNumber Required Corresponding atomic number of the atom
AtomicMass Required Corresponding atomic mass of the atom

The specific elements (contained within each instance of the atom template) are given by:

Specific Elements Cardinality Value/Definition
AtomType-Name Required Atom type name
BondPattern Required Atom
Index Required Index of atom entry
BondOrder Optional Coordination of the atom
Ring Optional Ringsize of the atom
Aromatic Optional Aromatic (true/false)
FormalCharge Optional Formal charge of the atom
Hybridization Optional Hybridization of the atom
ElementsAllowed Optional Elements allowed in the atom
ElementsDisallowed Optional Elements disallowed in the atom

Note that an XML document will be rejected from being entered into the WebFF database if a required attribute is left unspecified.

2.3.2. References

  1. Liquid XML Studio.