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Published 20 hours ago • verified publisher icon marrink-lab

filter molecule for templates

Open fgrunewald opened this issue 10 months ago • 4 comments

This PR sets the stage for some important changes:

  • instead of matching templates by resnames each residue now requires a template_name attribute. This allows matching of non-identical residues that has the same resname
  • extract blocks now takes a template graph as input to extract the interactions, which is also used in PR #327

To Do

  • [ ] move ExtractBlock to separate file something like manipulate_molecules.py
  • [ ] speed up equivalence check or at least enable a bypass

@pckroon do you have any idea how to do the code below in faster? https://github.com/marrink-lab/polyply_1.0/blob/b97ba7126cfb972bd33f2a1315059f5cbf16a2b8/polyply/src/generate_templates.py#L295-L314

fgrunewald avatar Aug 12 '23 15:08 fgrunewald