Database  DATABASE / Databases / Create databases

Element-files

The role of the element file is to establish correspondences between chemical elements and metal ions and ligands in the database.

The name of the element file must have extention elt”.

Format of Element-files:

Element files are plain text files. Each line must contain:

The data is separated by either commas (,) or semicolons (;).

Examples:

C,1,gly-;glycine (aminoacetate),
Fe,2; Fe 2+,, Fe 3+,,

As shown in the second line of this example, the explanation text is optional, it is given to help the user explaining what the different ligand names mean.

Comments: lines starting with a slash (/) are considered comments and discarded. Any extra information at the end of a line is also discarded.

How to enter names and numbers

To remove a component from the list of available components for a given element, preceede the name of the component by a “@”. For example:

Fe,1,@Fe 2+,,

This would remove “Fe 2+” from the components available for iron. See also Removing or Changing data.