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Update fragment_MOFs_for_pormake.py
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gianmarco-terrones authored Feb 10, 2024
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Expand Up @@ -735,6 +735,7 @@ def identify_short_linkers(molcif, initial_SBU_list, initial_SBU_subgraphlist, r
def make_MOF_fragments(data, path=False, xyzpath=False):
"""
Breaks a MOF into fragments for use with pormake (in silico MOF construction).
cif for MOF should have P1 symmetry.
Output codes are as follows:
2: There exist short (i.e. 2 atom) and longer linkers. We could not split the MOF apart consistently.
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