There is no validation on new monomers

PistoiaHELM / HELMWebEditor

Web browser based editor for drawing HELM macromolecules.

MIT License

19 stars 10 forks source link

Closed ClairePA closed 7 years ago

ClairePA commented 7 years ago

It is possible to add a monomer with incorrect information. The following should be checked before the monomer is saved.

R groups in the sketch and the capping groups match. (I defined a chemical sketch containing 3 R groups, but only one capping group was added and it was possible to save it.)
SMILES should be generated to ensure that the SMILES matches the mofile, currently it is not generated at all.

scilligence commented 7 years ago

Fixed

ClairePA commented 7 years ago

The check looks for missing R groups, but should also check if too many R groups have capping groups defined.

The SMILES is not yet generated.

scilligence commented 7 years ago

fixed

ClairePA commented 7 years ago

The check for missing R groups is now correct. However, when I try to save the following monomer:

I get this error.

scilligence commented 7 years ago

Sorry. Fixed now

ClairePA commented 7 years ago

Thanks, the R group tests now work, but the SMILES is not generated.

scilligence commented 7 years ago

Fixed in 2017-05-05 update

ClairePA commented 7 years ago

Confirmed fixed.