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4.10. PDBQT topology parser

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5. Coordinates modules

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4.11. PQR topology parser

Read atoms with charges from a PQR file (as written by PDB2PQR). No connectivity is deduced.

See also

The file format is described in MDAnalysis.coordinates.PQR.

MDAnalysis.topology.PQRParser.parse(filename)

Parse atom information from PQR file filename.

Only reads the list of atoms. Reads the charges and radii from the PQR file and populates the MDAnalysis.core.AtomGroup.Atom.charge and MDAnalysis.core.AtomGroup.Atom.radius attribute.

Returns :MDAnalysis internal structure dict

See also

The structure dict is defined in MDAnalysis.topology.PSFParser.parse() and PQRReader is used to read the PQR file.