Add fragments to 3D structures #7198
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amin-sagar
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Dear RDKit users/developers,
I am new to RDKit and apologize if I have missed something obvious.
I have a protein macrocycle complex structure from X-ray crystallography.
I am looking for a way to add small fragments to this macrocycle to prepare the structures to run MD simulations.
For example, I want to add a methyl group to the 7th position of a tryptophan in the macrocyclic peptide.
I would like to keep the structure of the macrocycle and the protein almost rigid and just attach the methyl group to the required atom.
Are there any example scripts for doing something similar? Or can someone point me towards the relevant part of documentation?
I would be really thankful for any suggestions.
Best,
Amin.
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