You have three possibilities to identify the substance:
Unambiguous chemical name:
- Input of an unambiguous chemical name
- Specification of a SMILES-String, a line notation for chemical formulas
- Draw a chemical structure in the formula editor
Whenever possible, please use the systematic
chemical nomenclature according to IUPAC (as
e.g. 2,3,4-Trimethylhexane) or a distinct trivial name (e.g. Norbornane) so we
can clearly identify the component.
Descriptions according to
as they are used for cosmetic ingredients can also be used.
Please avoid trivial names, rarely used descriptions or abbreviations.
If you do not know the SMILES string or the chemical name, you can sketch the
molecular structure in the molecular editor.
Simply draw the molecule in the embedded editor for each component.
On closing the editor, the SMILES string will be created automatically and
filled in the appropriate field.
For polymers, draw the monomeric unit and give the replication of the unit on both
sides by attaching the special atom type R. This works by selecting the end
atom with the
selection tool or lasso, such that the end atom is selected only. The pseudo-atom
R is found in the menu atoms, under pseudo-atoms.
The SMILES String will contain * (and possibly a mass, which can be ignored) for the placeholder
atom. Do not forget to define the degree of polymerization in the field for the name of the
Biopolymers (peptides and genetic fragments) are well suited for this type of simulation,
but long sequences would be out of range of the scope of this online order. If you have special
questions about interactions or properties of biopolymers, please feel free to contact us
directly and have your case analyzed individually.
For further components, click the appropriate link and proceed in the same
Additionally, you have to provide either the
molar ratio compared to other components in integer units, as you would prefer for
chemical reactions. As an alternative, simply declare the percentages of masses, such that the sum will
Be aware that we cannot process components below 1% of mass fraction.