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AutoDock PDQBT format (pdbqt)

Reads and writes AutoDock PDBQT (Protein Data Bank, Partial Charge (Q), & Atom Type (T)) format

Note that the torsion tree is by default. Use the r write option to prevent this.

Read Options

b Disable automatic bonding
d Input file is in dlg (AutoDock docking log) format

Write Options

b Enable automatic bonding
r Output as a rigid molecule (i.e. no branches or torsion tree)
c Combine separate molecular pieces of input into a single rigid molecule (requires “r” option or will have no effect)
s Output as a flexible residue
p Preserve atom indices from input file (default is to renumber atoms sequentially)