Use a PDBQT file to build a minimum internal structure representation (list of atoms), including AutoDock atom types (stored as Atom.type) and partial charges (Atom.charge).
Reads a PDBQT file line by line and is not fuzzy about numbering.
This does not support multi-model PDBQT files (yet!)
Warning
Only cares for atoms and their names; connectivity is not deduced. Masses are guessed and set to 0 if unknown.
Signifies an error during parsing a PDBQT file.
x.__init__(...) initializes x; see help(type(x)) for signature
Parse atom information from PDBQT file filename.
Returns: | MDAnalysis internal structure dict |
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See also
The structure dict is defined in MDAnalysis.topology.PSFParser.parse() and the file is read with MDAnalysis.coordinates.PDBQT.PDBQTReader.