Closed ClairePA closed 6 years ago
Where is the capping group defined?
Ah OK, good point. Should we calculate a mol wt / formula at all in this case?
I guess it makes sense to not calculate molecular properties from not fully defined structures. I would not recommend to use default values für capping groups. The user should modify the inline SMILES for a fully defined molecule.
The HELM team agreed that mol properties should not be calculated for structures with free connection points. This issue is continued via the spreadsheet of in-line HELM test structures. CLose here.
The following HELM
PEPTIDE1{C.G.[[*]N[C@@H](C=O)C([*])=O |$_R1;;;;;;_R2;$|]}$$$$V2.0
Does not generate the correct mol formula. The un-substituted R group is not changed into the capping group.