[5] Writer - Githubissues

gruenewald-lab / CGsmiles

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

4 stars 1 forks source link

[5] Writer #4

Open fgrunewald opened 4 months ago

fgrunewald commented 4 months ago

This is a first draft of the writer for the CGSmiles.

To Do:

[x] make squash operator work
[x] make self-cycles work
[ ] have option to compress string; currently [#PEO]|3 -> [#PEO][#PEO][#PEO]
[ ] fix pysmiles hyrdorgen writing; the pysmiles writer transform for example [$]cc[$] -> [$][cH2][cH2][$], which technically speaking is correct and works but looks ugly.