SMILES/InChIs for core and coating

[ghost]

It would be great to have InChI or SMILES for core and coatings whenever applicable. This could allow nanoparticle similarity searching/read across (based on structural features and/or calculated properties) even in the absence of experimental physchem characterisations.

[egonw]

I understand this... but it would often not be correct... coatings would not be the molecules... this is a key problem we found last summer (Miguel) when doing NanoQSAR ... often lucky they provide a SMILES, but not provide info on how it is bound to the core...

[egonw]

That said, if you find such info missing for the NanoWiki set, please also add a label NanoWiki!

[vedina]

There should already be as many as we could get, if you find smth is missing, please report I can fix it through the NanoWiki parser as well.

Indeed, coatings might be polymers or not strictly specified molecules (e.g. carbohydrate-coated nanoparticle)

[ghost]

I understand this... but it would often not be correct... coatings would not be the molecules... this is a key problem we found last summer (Miguel) when doing NanoQSAR ... often lucky they provide a SMILES, but not provide info on how it is bound to the core...

I know that this is not a correct representation of the nanoparticle structure. I am thinking about how to define nanopartilce similarities without requiring physical measurements (for the early risk assessment use case).

I am currently working with the protein corona data. Not sure abut the NanoWiki, I have seen core, coating SMILES before, maybe they came from the NanoWiki.

[vedina]

There are structures for the protein corona NP, but definitely not for all of them

See https://apps.ideaconsult.net/enanomapper/bundle/3/substance

[egonw]

ping @dphilip, any chance this gets completed?