Rings but only via fragments

gruenewald-lab / CGsmiles

Coarse-Grained Smiles (CGsmiles) for representing abitrarily complex molecules using a compact line notation

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Rings but only via fragments #6

Closed fgrunewald closed 1 week ago

fgrunewald commented 4 months ago

THF in Martini is mapped as 2 beads but is a cyclic molecule. This is problematic because at the moment it is assumed that each meta-edge corresponds to one bond at the all-atom level

fgrunewald commented 4 months ago

addressed in #7