2.2. Atom Type - DFF¶
2.2.1. XML Schema¶
The XML schema for the Atom Type - DFF 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 | DFF |
| comment | Optional | Comment attached to set of atoms |
The general elements (describing the entire set of atoms) are given by:
| General Attributes | Cardinality | Value/Definition |
| DFFRelationTree | Optional | Multiline DFF relation tree |
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 |
| Substructure | Required | Atom |
| Index | Required | Index of atom entry |
| Coordination | Optional | Coordination of the atom |
| Ringsize | Optional | Ringsize of the atom |
| Aromatic | Optional | Aromatic (true/false) |
| FormalCharge | Optional | Formal charge 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.