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Isomers scrubbed from .smi into sdfs have identical ligand names and are rejected by prepare_reactive_ibm.py #2

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melonhead214 opened this issue Nov 12, 2022 · 0 comments

melonhead214 commented Nov 12, 2022

Scrubber working great to create SDF file!

However, the prepare_reactive_ibm.py script rejects the file due to isomers generated with identical ligand names:

SDF file looks like this (identical ligand name highlighted):

--out_mode {split} & -out_naming name currently not working either? Gets stuck here: (image 4)

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