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PistoiaHELM / HELMWebEditor

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

Validation tool allows incorrect R group for in-line SMILES #217

Open ClairePA opened 5 years ago

ClairePA commented 5 years ago

The HELM string:

PEPTIDE1{A.[[*:4]C(=O)[C@H](C)N([*:1])C].A}$$$$V2.0

Is invalid since the connection points are not consecutively numbered. However, the validation tool states that it is fine. The validation tool should not allow non-consecutively numbered connection points.

ClairePA commented 5 years ago

Update, the validation tool doesn't check that connection points are numbered at all. The following HELM strings should be invalid as the R groups have no numbers.

PEPTIDE1{[C(=O)[C@H](C)N(*)C]}$$$$

PEPTIDE1{[C(=O)[C@H](C)N([*])C]}$$$$

but the webservices accept them.