Macromolecule object and Mol2 format

Hi all,

I found a way to load a pdb file and to create a MacroMolecule object using PDBReader class ... but I didn't find a way to create a MacroMolecule object from a mol2 file.

Is there a way to load a mol2 file (e.g. macromolecule + ligand + waters), and to loop over its residues (goal : extract one or more resisdues of interest) ?

 

Ty for any help

Hi 

I'm afraid that building a MacroMolecule directly from mol2 is not possible. Perhaps you can try to convert it to PDB (e.g. with the use of molconvert).

Regards

Miklos