Cédric Bouysset

I suggest having a "ReportFlow" executable would be nice : * `ReportFlow` would list the different notebooks available * the user can then select a notebook * the notebook is...

Hi @mohamedmarzouk22 I guess one approach could be to first go through the trajectory and record the list of PROA residues that are just close enough for interactions with PROB...

A 5 Å cutoff won't be enough, you need at least 6 or 7A but anyway that doesn't solve the problem as you still get a segmentation fault. I'd suggest...

Hi again, and no worries for the delayed response! What were you using for `residue_chunk_size` in the snippet I shared above? I put it at `500` initially but that's ridiculously...

Exact same error on Windows 11 with rdkit `2024.9.6` and python 3.11 :(

Hi Saverio, As seen in [this part of the tutorials](https://prolif.readthedocs.io/en/stable/notebooks/md-ligand-protein.html#analysis), the "raw" data is stored in `fp.ifp`. `fp.ifp` is a dictionary mapping each frame/pose indices to an [IFP dictionary](https://prolif.readthedocs.io/en/stable/source/modules/interaction-fingerprint.html#prolif.ifp.IFP) for...

There's also a helper method on the `IFP` object (it will be added in the next release) that can be read to better understand what some of the keys refer...

> How do I can extract the involved residues from the nested dictionary? Just loop over `fp.ifp[0]` which yields tuples, and take the second element of each tuple for the...

No the string is right but you have to index by frame first, and then by residue

I'm sorry I don't offer that level of support, but it would be useful for you to share what the reformatted data would look like if you want someone to...