Experimental MMTF I/O Python Library

simplemmtf is a lightweight MMTF encoding and decoding module written in Python. It was originally developed for PyMOL 1.8.4 to prototype MMTF load support.

This implementation is similar (but unrelated) to mmtf-python.

Dependencies

• msgpack-python or u-msgpack-python
• numpy (optional)

Examples

• mmtf2cif.py: Convert MMTF to mmCIF (without bonds)
• pdb2mmtf.py: Convert PDB to MMTF (without bonds)
• pymol_get_mmtfstr.py: Register MMTF export with PyMOL 1.8.6

Example Code

>>> import simplemmtf
>>> d = simplemmtf.fetch('1rx1')
>>> d.get('mmtfVersion')
'0.2.0'

>>> next(d.atoms())
{u'atomName': u'N',
 u'chainId': u'A',
 u'chemCompType': u'L-PEPTIDE LINKING',
 u'coords': (12.284, 42.763, 10.037),
 u'element': u'N',
 u'formalCharge': 0,
 u'groupId': 1,
 u'groupName': u'MET',
 u'modelIndex': 0,
 u'singleLetterCode': u'M'}

License

Copyright 2017 Schrodinger, Inc.

Published under the BSD-3-Clause license.