PDBQT parsing for receptors removes charge sign

[bradakta]

As the title says. The _read_receptor_pdbqt_string() function excludes the field containing the sign of partial charges so that all partial charges are read as positive. It would seem that partial_charges = float(line[71:77].strip()) should instead be partial_charges = float(line[70:77].strip()).

I'm guessing this never has a tangible effect on docking, only the python data structure?

[rwxayheee]

Yes, this used to be [70:76] (with a size of 6) in AutoDock4

[diogomart]

It has been fixed in 403907e but I just realized it also needs to be fixed in

Meeko/meeko/molecule_pdbqt.py

Line 132 in 71ce3e0

partial_charges = float(line[71:77].strip())

[diogomart]

@bradakta thanks for reporting this. It does not affect docking, these data structures are used only to process docking results, not to create input for docking.