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Merge pull request #241 from bamattsson/fixing_bug_in_atom_preprocessing

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Fixing bug leading to atom graph containing a lot of incorrect atoms
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Jacob Silterra
2024-09-03 15:57:25 -04:00
committed by GitHub
parent b65b59aa2e 8c0b943f1b
commit 3e80ffd7a0
1 changed files with 1 additions and 1 deletions
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datasets/parse_chi.py
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@@ -61,7 +61,7 @@ def batch_compute_dihedral_angles(sidechains):
def get_coords(prody_pdb):
resindices = sorted(set(prody_pdb.ca.getResindices()))
coords = np.zeros((len(resindices), 14, 3))
coords = np.full((len(resindices), 14, 3), np.nan)
for i, resind in enumerate(resindices):
sel = prody_pdb.select(f'resindex {resind}')
resname = sel.getResnames()[0]