On 03/05/2024 14:56, Nav wrote:
--
Hi Coot users,
I'm a new Coot user and using Coot version 0.9.8.
I'm trying to do the following in a Python script.
I have loaded a PDB structure and then inserted a new monomer in a particular
location.
Then I want to find the closest atom from the PDB structure to each new atom in
the monomer.
I want to calculate distances, so that I can accomplish this task.
Instead of checking and clicking in the graphical interface how can I do it in
a Python script?
Is it possible to call the in-build 'distance' calculation functionality and
store the minimum distance values?
Then could you show me how to loop through the atoms in the PDB and use the
'distance' calculation routine?
This might be be a useful start:
imol = read_pdb("tutorial-modern.pdb")
res_spec = ["A", 12, ""]
rnr = residues_near_residue(imol, res_spec, 6)
for r in rnr:
ri = residue_info(imol, r[0], r[1], r[2])
for atom in ri:
print(atom)
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