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Error occurs with uaa 'ac' #11

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NormanWhc opened this issue Feb 7, 2025 · 1 comment
Open

Error occurs with uaa 'ac' #11

NormanWhc opened this issue Feb 7, 2025 · 1 comment

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@NormanWhc
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`symbol = 'ac'

helm = f"PEPTIDE1{{{symbol}}}$$$$"
b = Converter(helm=helm)
biln = b.get_biln()
seq = Sequence(biln)
seq = correct_pdb_atoms(seq)
mol = Molecule(seq)
romol = mol.get_molecule(fmt='ROMol')
for atom in romol.GetAtoms():
print(atom.GetIdx(),atom.GetMonomerInfo().GetName().strip())`

It reported that if names_cap[name][j] == 'CH3': IndexError: list index out of range

@NormanWhc
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NormanWhc commented Feb 7, 2025

In line 789, if atom.GetSymbol()[0] != 'R':
Is this should be fixed because all the R groups have been removed when building the Sequence object?
And the names_cap of 'ac' may should be contained 4 atoms [CH3, C, O, O]

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