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PistoiaHELM / HELMWebEditor

Web browser based editor for drawing HELM macromolecules.
MIT License
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Webeditor mol wt calculations are incorrect #225

Closed ClairePA closed 5 years ago

ClairePA commented 5 years ago

The following structure is entered as HELM and displays correctly. RNA1{R(A)P.R(C)P.R(G)P}|RNA2{P.R(C)P.R(G)P.R(T)}$RNA1,RNA2,2:pair-9:pair|RNA1,RNA2,5:pair-6:pair|RNA1,RNA2,8:pair-3:pair$$$V2.0

image If I copy the molfile of the structure from the structure box and paste it into ChemDraw I get the right structure and the correct mol wt of 1986.21. The HELM webservices also calculate a mol wt of 1986.21.

However the mol wt calculated by the webeditor is incorrect.

ClairePA commented 5 years ago

Looking more carefully - I think the webeditor is adding together the mol wts of the individual unconnected monomers so it is always giving a mol wt that is too high. The webeditor mol wt includes the H and OHs that are lost on connection.

The structure in the structure view is correct though.

scilligence commented 5 years ago

Fixed in 2018-10-15 update

ClairePA commented 5 years ago

Still wrong. Try PEPTIDE1{G.G}$$$$V2.0

The webeditor gives a mol wt of 150 when it should be 135.

ClairePA commented 5 years ago

Retested. Fixed.