PistoiaHELM / HELMWebEditor

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

In-line HELM SMILES is not recognised by the editor #185

Closed ClairePA closed 6 years ago

ClairePA commented 6 years ago

The HELM string: CHEM1{[*SCCCC=1C=CC=CC1|]}$$$$ is valid according to the webservices and the webservices can generate the molecule properties. However, the editor does not accept it.

image

scilligence commented 6 years ago

Recommend to modify the smiles: CHEM1{[[*:1]SCCCC=1C=CC=CC1]}$$$$

ClairePA commented 6 years ago

The odd thing, is that RNA1{R.([*n1cnc2c1nc(nc2N)Cl |$_R1;;;;;;;;;;;$|])}$$$$ is accepted fine, even without the square brackets.

So why is CHEM1{[*SCCCC=1C=CC=CC1|]}$$$$ different?

scilligence commented 6 years ago

The first one has the star defined as R1, but the second one doesn't

ClairePA commented 6 years ago

Sorry - my mistake.