LPDI-EPFL / masif

MaSIF- Molecular surface interaction fingerprints. Geometric deep learning to decipher patterns in molecular surfaces.
Apache License 2.0
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I tried to use docker image & fastest and easiest way reproduce way. #48

Open alack opened 1 year ago

alack commented 1 year ago
2022-07-18 09:09:30.240557: I tensorflow/core/platform/cpu_feature_guard.cc:141] Your CPU supports instructions that this TensorFlow binary was not compiled to use: AVX2 FMA
['/masif/source//masif_ppi_search/second_stage_alignment_nn.py', '../../../data/masif_ppi_search', '100', '2000', '1000', 'masif']
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Docking all binders on target: 2I32_A_E 
Traceback (most recent call last):
  File "/masif/source//masif_ppi_search/second_stage_alignment_nn.py", line 198, in <module>
    target_coord = subsample_patch_coords(target_pdb, "p1", precomp_dir_9A, center_point)
  File "/masif/source/masif_ppi_search/alignment_utils_masif_search.py", line 305, in subsample_patch_coords
    for iii, v in enumerate(cv):
TypeError: 'numpy.int64' object is not iterable

what is cv and center_point role? if subsample_patch_coords function is well functioning, center_point shape should be one-dimension list. but, center_point is int64. I don't know how to run fastest and easiest way.

by the way, docker image belongs too better version open3D(0.9). fix your code, please.