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FelixBaensch / MORTAR

MOlecule fRagmenTAtion fRamework
MIT License
18 stars 3 forks source link

Allow more elements per line in SMILES file #40

Closed FelixBaensch closed 6 months ago

JonasSchaub commented 6 months ago

Could you elaborate a bit more?

FelixBaensch commented 6 months ago

At the moment the SMILES importer is very restrictive and only allows 2 entries per line separated by a separator, i.e. if I have a file with an additional entry, it will not be read. This is not very practical for a "loose" format like a text file containing SMILES.

JonasSchaub commented 6 months ago

I think this was actually the point in #31

FelixBaensch commented 6 months ago

Then this can be closed and I'll at my points to #31.

Closed as duplicated of #31