Is it possible to track atoms and their interaction in docking poses after return_atom is removed. #166
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syedzayyan
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Hi @syedzayyan, If you really want to work on a dataframe you can use something like in this comment. Otherwise this metadata is in the from collections import defaultdict
atom_mapping = defaultdict(list)
for pose_index, pose_ifp in fp.ifp.items():
for (_, resid), residue_ifp in pose_ifp.items():
for interaction_name, metadata_tuple in residue_ifp.items():
ligand_atoms = set([metadata["parent_indices"]["ligand"] for metadata in metadata_tuple])
for atom in ligand_atoms:
atom_mapping[atom].append({"residue": str(resid), "interaction": interaction_name, "pose_index": pose_index}) Please close the issue if this answers your question |
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Hello!
In the previous version, there was used to be an option for return_atom when generating data frames. Basically, I am interested in one atom in the whole molecule and I want to check its interaction over several docking poses. Is that really feasible?
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