mmff_test
This is test project to make 3D structure using RDKit, MMFF force-field. gen3d_conf_from_smi_v2.py is main script.
The script need smiles. So, SDF to smi convereter in this repo. To use it.
python sdf2smi.py <yourfile.sdf>
Need smiles files. File format must be tab , and has header line.
python gen3d_conf_from_smi_v2.py <yoursmiles.smi>
or write log in file.
python gen3d_conf_from_smi_v2.py <yoursmiles.smi> > log.txt
RDKit
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