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.

2.4.2. References

  1. Liquid XML Studio.