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PistoiaHELM / HELMWebEditor

Web browser based editor for drawing HELM macromolecules.
MIT License
17 stars 10 forks source link

Webeditor caps in-line HELM with H #229

Open ClairePA opened 5 years ago

ClairePA commented 5 years ago

If I use the HELM PEPTIDE1{A.[C(=O)[C@H](C)N([*:1])C]}$$$$

The webeditor generates the structure: image

The carboxylic acid has been capped by H. The editor should not make assumptions about the capping group for in-line HELM and should leave it as a connection point.

ClairePA commented 5 years ago

The structure should look like this.

image

TianhongZhang commented 5 years ago

I think the web editor behaved correctly here. The inline SMILES only has R1, which has been used by the connection.

ClairePA commented 5 years ago

Sorry poor example. This one has a free R group and it is still capped.

PEPTIDE1{A.[[*:2]C(=O)[C@H](C)N([*:1])C]}$$$$