Comb polymer¶
Script: examples/topology/05_comb.py
A comb is a backbone whose branch points carry grafts. BR has the backbone ports < and > plus a graft port labelled g; the graft starts with GR, whose < carries the same label, so a graft can only join a graft port.
import molpy as mp
from eo_kit import library
graft = "[#GR][#EO]"
sites = mp.io.cgsmiles.CgSmilesIr(f"{{[#EO][#BR]({graft})[#EO][#BR]({graft})[#EO]}}").to_coarsegrain()
comb = mp.builder.Assembler(library(), mp.builder.GrowthPlacer()).assemble(sites, mp.Atomistic)
Check: 9 units, 71 atoms, 4 open ports (two backbone ends, two graft ends).