Graylab / IgFold

Fast, accurate antibody structure prediction from deep learning on massive set of natural antibodies
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traning problem #17

Closed maxshen29 closed 1 year ago

maxshen29 commented 1 year ago

i use the sample :

from igfold import IgFoldRunner sequences = { "H": "QVQLQESGGGLVQAGGSLTLSCAVSGLTFSNYAMGWFRQAPGKEREFVAAITWDGGNTYYTDSVKGRFTISRDNAKNTVFLQMNSLKPEDTAVYYCAAKLLGSSRYELALAGYDYWGQGTQVTVS" } pred_pdb = "my_nanobody.pdb"

igfold = IgFoldRunner() igfold.fold( pred_pdb, # Output PDB file sequences=sequences, # Nanobody sequence do_refine=False, # Refine the antibody structure with PyRosetta do_renum=True, # Renumber predicted antibody structure (Chothia) )

get the erro: Warning: AbNumber not available. Provide --use_abnum to renumber with the AbNum server. cannot import name 'clean_pdb' from 'igfold.utils.pdb' (/data/miniconda3/envs/igfold/lib/python3.9/site-packages/igfold/utils/pdb.py) Completed folding in 0.90 seconds.

How to solve it?

jeffreyruffolo commented 1 year ago

Hello, I recently replaced ANARCI with AbNumber for renumbering structures. You may need to install this tool specifically, here's the conda command:

$ conda install -c bioconda abnumber

Altnernatively, you can pass the use_abnum=True argument to the igfold.fold command, which will send your structure to a server for renumbering.

kimdn commented 1 year ago

Both my python3.8 and 3.9 condas cannot install abnumber as

Screen Shot 2023-02-26 at 12 55 08 AM

My python3.7 conda local environment cannot install abnumber as well as

Screen Shot 2023-02-26 at 2 14 45 AM

Maybe I just need to use

igfold.fold(
pred_pdb, # Output PDB file
sequences=sequences, # Nanobody sequence
do_refine=False, # Refine the antibody structure with PyRosetta
do_renum=True, # Renumber predicted antibody structure (Chothia)
use_abnum=True,
)