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Update app.py
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app.py
CHANGED
@@ -1,6 +1,7 @@
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from pyuul_kmeans import VolumeMaker
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from pyuul_kmeans import utils
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import os
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import pathlib
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from sklearn.cluster import KMeans
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from collections import OrderedDict
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@@ -65,6 +66,8 @@ def pyuul(folder,n_clusters):
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return sheet
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def kmeans(ligend,n_clusters,n_num):
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peptide_folder_path = pathlib.Path(__file__).parent.joinpath("peptide" )
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pdb_folder = pathlib.Path(__file__).parent.joinpath("temp")
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ligend_path = ligend.name
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from pyuul_kmeans import VolumeMaker
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from pyuul_kmeans import utils
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import os
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import zipfile
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import pathlib
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from sklearn.cluster import KMeans
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from collections import OrderedDict
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return sheet
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def kmeans(ligend,n_clusters,n_num):
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azip = zipfile.ZipFile("peptides.zip")
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azip.extractall()
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peptide_folder_path = pathlib.Path(__file__).parent.joinpath("peptide" )
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pdb_folder = pathlib.Path(__file__).parent.joinpath("temp")
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ligend_path = ligend.name
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