structure_formats.rst

Supported Structure File Formats

The following file formats are supported by :func:`LoadEntity`:

CRD - CARD format file used by CHARMM

This trajectory file format is used by the CHARMM program suite (Molecular Modelling).

Recognized File Extensions

.crd

PDB - Brookhaven PDB File

Fine grained control over PDB file import is available via the :func:`LoadPDB` function. The PDB importer supports loading gzipped PDB files, which are auto- detected by the .gz file extension.

Recognized File Extensions

.ent, .pdb, .ent.gz, .pdb.gz

Format Name

pdb

mmCIF - macromolecular Crystallographic Information File

Fine grained control over mmCIFile import is available via the :func:`LoadMMCIF` function. Most notably, this gives you access to the :class:`MMCifInfo` class. The mmCIF importer supports loading gzipped files, which are auto-detected by the .gz file extension.

Recognized File Extensions

.cif, .cif.gz

Format Name

mmcif

PQR

A variant of the PDB format that contains data related to atom charges and radii.

Recognized File Extensions

.pqr

Format Name

pqr

SDF - Structured Data File

Chemical-data file format.

Recognized File Extensions

.sdf