Function that can be imported to generate pairwise annotations to dataframe

[cgoliver]

Hello,

Just wrote a small modification of one of the NA annotation functions to serve my purposes and thought it could be helpful to others.

Usage:

from fr3d.classifiers.NA_pairwise_interactions import generatePairwiseAnnotation_import 

print(generatePairwiseAnnotation_import("3ox0.cif", category='basepair'))

Output:

  Found 77 nucleotide-nucleotide interactions
     category           from interaction             to  crossing
0    basepair  3OX0|1|A|C|70         cHS  3OX0|1|A|U|69         0
1    basepair  3OX0|1|B|C|70         cHS  3OX0|1|B|U|69         0
2    basepair  3OX0|1|A|U|69         cSH  3OX0|1|A|C|70         0
3    basepair  3OX0|1|B|U|69         cSH  3OX0|1|B|C|70         0
4    basepair  3OX0|1|A|A|41         cSS   3OX0|1|B|C|5         0
..        ...            ...         ...            ...       ...
133  basepair  3OX0|1|B|C|39         tWH  3OX0|1|B|A|64         0
134  basepair  3OX0|1|B|G|84         tSS  3OX0|1|A|A|41         0
135  basepair  3OX0|1|B|G|73         tSS  3OX0|1|B|A|11         1
136  basepair  3OX0|1|A|G|84         tSS  3OX0|1|B|A|41         0
137  basepair  3OX0|1|A|G|73         tSS  3OX0|1|A|A|11         1

[138 rows x 5 columns]

The function only takes the path to an mmCif file and returns a pandas dataframe which stores the list of annotations as you can see above.

Happy to work on it some more if you want to integrate it to master.

Best, Carlos