Pat Walters: These have different uses. The one liner gets the SMILES for a particular ligand. My script uses that SMILES to assign bond orders, which are missing in PDB files.

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Max Fürst maxfus.bsky.social · Dec 1, 2024
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Brian Naughton handle.invalid · Dec 1, 2024
This is great! I love a one-liner. A few things still unclear to me: - pdb fasta is complete sequence, pdb is often not (for aligning that's what i want) so that's a choice - does gist.github.com/PatWalters/c... have any advantages? in retrospect i am unclear why it exists
An improved script to extract a ligand from a protein-ligand complex and assign bond orders

An improved script to extract a ligand from a protein-ligand complex and assign bond orders - split_complex_v2.py

gist.github.com

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Pat Walters wpwalters.bsky.social
These have different uses. The one liner gets the SMILES for a particular ligand. My script uses that SMILES to assign bond orders, which are missing in PDB files.
Dec 2, 2024 04:16
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