macromolecular structures as pandas DataFrames
Project description
macromolecular dataframes (mmdf)
Macromolecular DataFrames (mmdf) is a small package for reading macromolecular structures into pandas dataframes.
The heavy lifting of reading structure files is done by gemmi.
Usage
import mmdf
df = mmdf.read('4v6x-ribo.cif')
df.head()
Out[3]:
model chain residue residue_id ... z charge occupancy b_isotropic
0 1 Az ASN 3 ... -54.829 0 1.0 10.0
1 1 Az ASN 3 ... -54.691 0 1.0 10.0
2 1 Az ASN 3 ... -53.642 0 1.0 10.0
3 1 Az ASN 3 ... -53.007 0 1.0 10.0
4 1 Az ASN 3 ... -54.239 0 1.0 10.0
[5 rows x 13 columns]
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