tobacco-mof 4.0.2

Topologically Based Crystal Constructor (ToBaCCo)

Fixed ToBaCCo 3.0 code from https://github.com/tobacco-mofs

useage

from tobacco import run_tobacco
from glob import glob
from tqdm import tqdm

save_path = "./"

nodes_dataset = glob("./database/example/nodes/*cif")
edges_dataset = glob("./database/example/edges/*cif")
templates_dataset = glob("./database/example/templates/*cif")

for node in tqdm(nodes_dataset):
    print("NODE:", node)
        for edge in (edges_dataset):
        print("EDGE:", edge)
        for template in (templates_dataset):
            try:
                run_tobacco(template, [node], [edge], save_path)
            except:
                pass

Bugs

If you encounter any problem, please email [e-mail].