You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
{{ message }}
This repository has been archived by the owner on Jan 26, 2024. It is now read-only.
Following are the warnings when encountered with DNA chains in PDBs
WARNING: not mentioned in top or patch: ('DC', 'C5')
WARNING: not mentioned in top or patch: ('DC', 'C5')
WARNING: not mentioned in top or patch: ('DC', 'C6')
WARNING: not mentioned in top or patch: ('DC', 'C6')
WARNING: not mentioned in top or patch: ('DC', 'P')
WARNING: not mentioned in top or patch: ('DC', 'P')
WARNING: not mentioned in top or patch: ('DC', 'OP1')
WARNING: not mentioned in top or patch: ('DC', 'OP1')
WARNING: not mentioned in top or patch: ('DC', 'OP2')
WARNING: not mentioned in top or patch: ('DC', 'OP2')
WARNING: not mentioned in top or patch: ('DC', "O5'")
WARNING: not mentioned in top or patch: ('DC', "O5'")
The PDBs with DNA are removed from hdf5 file due to errors in computing forcefield params.
ERROR: Error while computing deeprank.features.variant_conservation for 2YPA:B:589:Leucine->Valine: Traceback (most recent call last):
File "/home/gayatrir/Work/DeepRank/DeepRank-Mut/deeprank/generate/DataGenerator.py", line 1456, in _compute_features
feat_module.__compute_feature__(environment, distance_cutoff, featgrp, variant)
File "/home/gayatrir/Work/DeepRank/DeepRank-Mut/deeprank/features/variant_conservation.py", line 51, in __compute_feature__
residue_row = conservations_dataframe.iloc[variant.protein_residue_number - 1]
File "/home/gayatrir/anaconda3/lib/python3.8/site-packages/pandas/core/indexing.py", line 895, in __getitem__
return self._getitem_axis(maybe_callable, axis=axis)
File "/home/gayatrir/anaconda3/lib/python3.8/site-packages/pandas/core/indexing.py", line 1501, in _getitem_axis
self._validate_integer(key, axis)
File "/home/gayatrir/anaconda3/lib/python3.8/site-packages/pandas/core/indexing.py", line 1444, in _validate_integer
raise IndexError("single positional indexer is out-of-bounds")
IndexError: single positional indexer is out-of-bounds
For protein-DNA complexes, polar contacts and electrostatic interactions play a key role. It might be useful to include these in the training set.
The text was updated successfully, but these errors were encountered:
Sign up for freeto subscribe to this conversation on GitHub.
Already have an account?
Sign in.
Following are the warnings when encountered with DNA chains in PDBs
The PDBs with DNA are removed from hdf5 file due to errors in computing forcefield params.
For protein-DNA complexes, polar contacts and electrostatic interactions play a key role. It might be useful to include these in the training set.
The text was updated successfully, but these errors were encountered: