LPDI-EPFL / masif

MaSIF- Molecular surface interaction fingerprints. Geometric deep learning to decipher patterns in molecular surfaces.
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docker run masif_ligand/data_prepare_one.sh meets error OSError: File not found: data_preparation/01-benchmark_surfaces//4ZQK_A.ply #47

Open Lizeerd opened 1 year ago

Lizeerd commented 1 year ago

i tried the script in docker, ./masif_ligand/data_prepare_one.sh 4ZQK_A and gets the following error Downloading PDB structure '4ZQK'... Traceback (most recent call last): File "/masif/source//data_preparation/00b-generate_assembly.py", line 3, in from SBI.structure import PDB ImportError: No module named SBI.structure Traceback (most recent call last): File "/masif/source//data_preparation/00c-save_ligand_coords.py", line 2, in import numpy as np ImportError: No module named numpy Traceback (most recent call last): File "/masif/source//data_preparation/01-pdb_extract_and_triangulate.py", line 48, in extractPDB(pdb_filename, out_filename1+".pdb", chain_ids1) File "/masif/source/input_output/extractPDB.py", line 21, in extractPDB model = Selection.unfold_entities(struct, "M")[0] IndexError: list index out of range 4ZQK_A Reading data from input ply surface files. Traceback (most recent call last): File "/masif/source//data_preparation/04-masif_precompute.py", line 74, in input_feat[pid], rho[pid], theta[pid], mask[pid], neigh_indices[pid], iface_labels[pid], verts[pid] = read_data_from_surface(ply_file[pid], params) File "/masif/source/masif_modules/read_data_from_surface.py", line 23, in read_data_from_surface mesh = pymesh.load_mesh(ply_fn) File "/usr/local/lib/python3.6/site-packages/pymesh/meshio.py", line 21, in load_mesh raise IOError("File not found: {}".format(filename)); OSError: File not found: data_preparation/01-benchmark_surfaces//4ZQK_A.ply

can anyone tell me where i got wrong, thx

huanggewudi commented 1 year ago

Is it solved?

brpe7306 commented 9 months ago

getting this same error

horacehht commented 6 months ago

get the same error