README.md

adding_stats_to_mmcif

Adds sequence and scaling data to an mmCIF file in preparation for submission to the wwPDB deposition system.

typical usage

INPUT: Aimless XML file, Any STAR/CIF/mmCIF file, OUTPUT: updated cifFile

from adding_stats_to_mmcif import run_process

aimless_xml_file = 'input.xml'
fasta_sequence_file = 'sequence.fasta'
input_mmcif = 'input.cif'
output_mmcif = 'output.cif'
worked = run_process(input_mmcif=input_mmcif, output_mmcif=output_mmcif,
                             fasta_file=fasta_sequence_file,
                             xml_file=aimless_xml_file)

where aimless_xml_file is the output XML file from Aimless input_cif is an existing mmCIF file from Refmac fasta_sequence_file is a fasta file containing the sequence of the polymers in Fasta format output_cif is the output modified mmCIF file which data from the aimless XML file.

Testing

To run tests

python -m unittest