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jglaser
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protein_ligand_contacts

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molecules
chemistry
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jglaser commited on
Commit
9ec86e1
•
1 Parent(s): 02cc741

fix import

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Files changed (2) hide show
  1. pdbbind.py +1 -0
  2. pdbbind.slurm +1 -0
pdbbind.py CHANGED
@@ -13,6 +13,7 @@ from rdkit import Chem
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  import os
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  import re
 
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  # all punctuation
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  punctuation_regex = r"""(\(|\)|\.|=|#|-|\+|\\|\/|:|~|@|\?|>>?|\*|\$|\%[0-9]{2}|[0-9])"""
 
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  import os
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  import re
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+ import sys
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  # all punctuation
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  punctuation_regex = r"""(\(|\)|\.|=|#|-|\+|\\|\/|:|~|@|\?|>>?|\*|\$|\%[0-9]{2}|[0-9])"""
pdbbind.slurm CHANGED
@@ -9,3 +9,4 @@
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  srun python pdbbind.py 5
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  srun python pdbbind.py 8
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  srun python pdbbind.py 11
 
 
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  srun python pdbbind.py 5
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  srun python pdbbind.py 8
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  srun python pdbbind.py 11
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+ srun python pdbbind.py 15