Hi there,
I'm looking for a neat way to retrieve the sequence of an atom selection (in this case part of a double-stranded DNA molecule) from within a python script.
I've been playing around with:
selection = run (session, 'select #1/A:2-4|#1/B:6-9')
for a in selection.atoms.unique_residues:
print(a)
which gives me:
151 atoms, 169 bonds, 7 residues, 1 model selected
/A DG 2
/A DG 3
/A DG 4
/B G 6
/B G 7
/B A 8
/B T 9
This is a good start, but ideally I'd like to get back a contiguous sequence string for each chain (like (('A', 'GGG'), ('B', GGAT'))). Also, I do not really understand, why residue names are reported as 'DG' for strand A, but 'G' for strand B, which makes extracting a sequence string from the above output quite difficult.
I've also tried:
selection = run (session, 'select #1/A:2-4|#1/B:6-9')
for a in selection.atoms.by_chain:
print(a[1])
print(a[2].unique_residues.unique_sequences[0][1])
which gives me:
151 atoms, 169 bonds, 7 residues, 1 model selected
A
AGGGAGTAATCCCCTTG
B
CAAGGGGATTACTCCCT
This is obviously also not what I want since it returns the entire sequence of each chain.
I guess I could take the residue numbers from the first command and use those to slice the strings returned by the second, but that feels a little awkward, and so I was wondering if there was a better, more direct way to achieve this seemingly simple task.
Your help would be much appreciated.
Cheers,
Maik