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Polymer molecules #31

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merkys opened this issue Dec 26, 2021 · 2 comments
Closed

Polymer molecules #31

merkys opened this issue Dec 26, 2021 · 2 comments

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@merkys
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merkys commented Dec 26, 2021

One of the most interesting incomplete features in the Daylight SMILES/OpenSMILES to me is the the polymer extension. Currently, SMILES are mostly used for nonpolymer molecules, but this ignores large set of chemical compounds.

I have explained the problem in timvdm/OpenSMILES#8 and IUPAC/IUPAC_SMILES_plus#9.

Thanks for an interesting and really much needed effort!

@rapodaca
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Polymer representation is an important problem, but beyond the scope of Dialect. Why not start a project to document an extension and provide a reference implementation?

@merkys
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merkys commented Jan 3, 2022

Thanks for prompt response. Your suggestion sounds good, I will think about it. Closing the issue as beyond the scope of this project.

@merkys merkys closed this as completed Jan 3, 2022
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