Diogo comments

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                                            Diogo

Make include guards unique

Sounds like it might be a good idea. Is backwards compatibility a concern?

Python script: Rigid docking with AD4 Scoring Function

@JonasLi-19 unfortunately they have to be written to disk and loaded with the `load_maps` method

converting pdbqt files to sdf when not prepared with Meeko

Hello, Yes, see https://github.com/forlilab/Meeko?tab=readme-ov-file#2-convert-docking-results-to-sdf

Variability in docking scores across multiple runs with the same predicted pose

Might have been affected by #200

Error while running Vina for multiple ligand docking

Can you post the ligand and conf.txt?

Error while running Vina for multiple ligand docking

Would have to look at the actual ligand and receptor PDBQT to see what's going on.

Error while running Vina for multiple ligand docking

@pamochi can you post the input files and all parameters and options so i can reproduce on my end?

Discrepancy between global search final poses energies and re-scored energies (--score_only)

This may have been caused by a bug that was just fixed in c1217c1ac7f5cfdd5931eba01f187dd967969c16.

Question: error on ligand is outside the grid box

To avoid the error when scoring with `score()` or `--score_only`, specify a box size and center that fully encompasses the ligand. `v.dock()` will automatically bring ligands into the box, but...

Question: error on ligand is outside the grid box

I don't know. Can you post the files to reproduce?