git clone https://github.com/sxm13/MOF2Text.git
cd MOF2Text
pip install -r requirments.txt
git clone https://github.com/snurr-group/mofid.git
cd mofid
make init
python set_paths.py
pip install .from mof2text.run import get_prompt
prompt = get_prompt(cif)- cif: CIF file
"./example/IRMOF-1_pri_p1": C48H24O26Zn8 has unit-cell lengths of 18.266 Å, 18.266 Å, and 18.266 Å with cell angles of 60.0°, 60.0°, and 60.0°, and crystallizes in the Fm-3m space group. This non-interpenetrated 3d framework with the pcu topology, it contains one type of inorganic building block and one type of organic building block. For 2 building blocks 1 (C6O13Zn4): Zn(1) is bonded to one O(1) and three equivalent O(2) atoms to form corner-sharing ZnO4 tetrahedra. The Zn(1)-O(1) bond length is 1.94 Å. All Zn(1)-O(2) bond lengths are 1.92 Å. C(1) is bonded in a bent 120 degrees geometry to two equivalent O(2) atoms. Both C(1)-O(2) bond lengths are 1.30 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a tetrahedral geometry to four equivalent Zn(1) atoms. In the second O site, O(2) is bonded in a single-bond geometry to one Zn(1) and one C(1) atom. For 6 building blocks 2 (C6H4): There are two inequivalent C sites. In the first C site, C(1) is bonded in a distorted single-bond geometry to one C(2) and one H(1) atom. The C(1)-C(2) bond length is 1.39 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(2) is bonded in a bent 120 degrees geometry to two equivalent C(1) atoms. H(1) is bonded in a single-bond geometry to one C(1) atom. The partial atomic charge ranges for C, H, O, Zn are -0.09 to 0.59, 0.13, -1.05 to -0.55, 0.97.
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