Expand Stoichiometry

This action multiplies fragments according to the set stoichiometry data. The fragment coefficients are calculated in a way that it preserves the stoichiometry ratio. The expansion will contain each fragment with these multiplicities.

Practically, the name of the attached data is Stoichiometry, but you can specify the attached data field name that stores the stoichiometry data manually as well. The stoichiometry data can be specified in either of the following forms:

  • decimal fraction (e.g., 0.5, 0.667);

  • common fraction (e.g., 1/2, 2/3);

  • integer (e.g., 2, 3).

Example :

Action

Input

Output

Expand Stoichiometry
(expand)

images/download/attachments/1803705/expandstoichiometry_in.png
expandstoichiometry input

images/download/attachments/1803705/expandstoichiometry_out.png
expandstoichiometry output

Note :

  • The stoichiometry data of an atom refers to the connected fragment containing the atom.

  • If more atoms in a fragment have different stoichiometry data then the behavior is undefined.

  • If no stoichiometry data is specified for a fragment its stoichiometry is considered as unity.

  • The stoichiometry data is removed after the expansion, since it is represented by the structure itself.