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compute the number of hbonds in pdb #112

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compute the number of hbonds in pdb #112

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9 changes: 9 additions & 0 deletions data/hbonds/hbonds.py
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import mdtraj as md
import os
# _FILE_DIR_ = '.'
top_path = os.path.join(_FILE_DIR_,'top.pdb')
system = md.load_pdb(top_path)
h_bonds = md.baker_hubbard(system, periodic=False)
num = len(h_bonds)

result = True if hbonds(top_path) == num else False
4 changes: 4 additions & 0 deletions data/hbonds/hbonds.txt
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def hbonds(pdb):
"""
This function returns the number of hydrogen bonds in file pdb via the baker-hubbard method
"""
6 changes: 6 additions & 0 deletions data/hbonds/hbonds.yml
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name: hbonds
language: python
prompt: hbonds.txt
label: hbonds.py
context: mdtraj
test: hbonds.py
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