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marrink-lab / polyply_1.0

Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates
Apache License 2.0
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Big smiles #358

Closed fgrunewald closed 3 months ago

fgrunewald commented 8 months ago

Implements parsing capabilities for an adopted BigSmiles format. This format allows to specify both the residue graph well as any all-atom molecule utilising a string-based description similar to a smile.

fgrunewald commented 8 months ago

@pckroon thanks for the comments! I don't understand your worry about the parser maintenance. This is a wrapper around pysmiles that lives in the polyply repro. So maintenance only goes as far as your polyply commitments go.

pckroon commented 8 months ago

That's the standard I aim for when reviewing ;)

fgrunewald commented 3 months ago

retired in favor of cgsmiles