2.4. Atom Type - Coarse Grained¶
2.4.1. XML Schema¶
The XML schema for the Atom Type - Coarse Grained 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 | SMILES | SMARTS | CurlySMILES | SLN | InChi |
| 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 |
| AtomicMass-CG | Required | Corresponding atomic mass of the atom |
| AtomicMSize-CG | Required | Corresponding atomic size of the atom |
The specific elements (contained within each instance of the atom template) are given by:
| Specific Elements | Cardinality | Value/Definition |
| CG-Name | Required | Atom type name |
| CG_chemistry | Optional | Chemistry of the atom |
Note that an XML document will be rejected from being entered into the WebFF database if a required attribute is left unspecified.