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forlilab / Meeko

Interfacing RDKit and AutoDock
GNU Lesser General Public License v2.1
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How to use arg "--add_index_map"? #22

Closed Yongrui-Wang closed 2 years ago

Yongrui-Wang commented 2 years ago

Hello？ How does '--add index map' work? I tried to follow the txt file or write the center coordinates directly, but it didn't work

diogomart commented 2 years ago

Hi,

mk_prepare_ligand.py -i molecule.sdf -o molecule.pdbqt --add_index_map

Writes the mapping between PDBQT and SDF atom indices to lines starting with REMARK INDEX MAP

Yongrui-Wang commented 2 years ago

thanks!