johnnytam100 / pdb2uniprot Goto Github PK
View Code? Open in Web Editor NEWA Python script to map PDB ID + chain ID to UniProt ID.
A Python script to map PDB ID + chain ID to UniProt ID.
Hi,
I have to replace with input.endswith('.cvs') since otherwise I get:
python ~/src/pdb2uniprot/pdb2uniprot_tam.py --input pdb2uniprot.cvs --pdb_col PDB_ID --chain_col CHAIN_ID
/home/myuser//src/pdb2uniprot/pdb2uniprot_tam.py:16: DeprecationWarning:
Pyarrow will become a required dependency of pandas in the next major release of pandas (pandas 3.0),
(to allow more performant data types, such as the Arrow string type, and better interoperability with other libraries)
but was not found to be installed on your system.
If this would cause problems for you,
please provide us feedback at https://github.com/pandas-dev/pandas/issues/54466
import pandas as pd
pdb2uniprot.cvs
Traceback (most recent call last):
File "/home/myuser//src/pdb2uniprot/pdb2uniprot_tam.py", line 50, in <module>
pdb_chain_df.columns = ['pdb','chain']
^^^^^^^^^^^^^^^^^^^^
File "/home/myuser/bio/lib/python3.11/site-packages/pandas/core/generic.py", line 6307, in __setattr__
return object.__setattr__(self, name, value)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "properties.pyx", line 69, in pandas._libs.properties.AxisProperty.__set__
File "/home/myuser/bio/lib/python3.11/site-packages/pandas/core/generic.py", line 813, in _set_axis
self._mgr.set_axis(axis, labels)
File "/home/myuser/bio/lib/python3.11/site-packages/pandas/core/internals/managers.py", line 239, in set_axis
self._validate_set_axis(axis, new_labels)
File "/home/myuser/bio/lib/python3.11/site-packages/pandas/core/internals/base.py", line 98, in _validate_set_axis
raise ValueError(
ValueError: Length mismatch: Expected axis has 1 elements, new values have 2 elements
hi
thank you for great code for assigning the PDB id with Uniprot id.
however, I want to tell you something to change.
In chain id, there are some lower chain in PDB.
So I want to advice to change the code from 'chain.upper()' to 'chain' below.
It will be more accurately operate for other cases. :)
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