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.
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.