Hi Everyone,
I would like to write a script, which writes out intermolecular distances
shorter than 5A between hydrogens into a text file. Here is what I made so far
on the basis of the Measure distance script in the respository:
from pymol import cmd
# open dist.txt for writing
f=open('dist.txt','w')
hcpl1=cmd.select('hcpl1', 'resi 1-10 and hydro')
hcpl2=cmd.select('hcpl2', 'resi 11-20 and hydro')
inoe12=cmd.select('inoe12', 'hcpl1 around 5 of hcpl2')
for i in range(len(hcpl1)):
dst=cmd.distance('tmp', 'hcpl1' ,'hcpl2')
f.write("%8.3f\n"%dst)
f.close()
What do not understand is the following:
- why inoe12 selection is not being made (it works from pymol command line as
"select inoe12, hcpl1 around 5 of hcpl2" )
- how can I loop over the atoms of a selection (hcpl1 seems to be not a list,
but a single interger)
Thanks for any help in advance!
Krisztina
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