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.