kripo_swap_phar.py

"""Script to swap donor/acceptor in pharmacophore database file

original enum is
Enum({'LIPO': 0, 'POSC': 1, 'HACC': 4, 'NEGC': 2, 'AROM': 5, 'HDON': 3})

corrected enum is
Enum({'LIPO': 0, 'POSC': 1, 'HACC': 3, 'NEGC': 2, 'AROM': 5, 'HDON': 4})
"""

import sys
from kripodb.pharmacophores import PharmacophoresDb

orig_fn = sys.argv[1]
swapped_fn = sys.argv[2]

with PharmacophoresDb(orig_fn) as orig:
    with PharmacophoresDb(swapped_fn, 'w', expectedrows=len(orig.points)) as swapped:
        row = swapped.points.table.row
        for orig_row in orig.points.table.iterrows():
            row['frag_id'] = orig_row['frag_id']
            row['x'] = orig_row['x']
            row['y'] = orig_row['y']
            row['z'] = orig_row['z']
            row['type'] = orig_row['type']
            row.append()