Robert Elder commited on
Commit ·
49ef6e8
1
Parent(s): f116940
fixing melting point calculation
Browse files
ChemID.py
CHANGED
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@@ -74,6 +74,7 @@ class opera_data_mp():
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| 74 |
desc_list = ['SHBd', 'nN', 'maxHBd', 'ATSC1v', 'AATS1i', 'TopoPSA', 'nT6Ring', 'nHBDon', 'WTPT-5', 'minHBd', 'nHBint2', 'IC0', 'MLFER_S', 'MLFER_BO', 'WTPT-3']
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| 75 |
with open('mp/model-opera-knn.pkl', 'rb') as fp:
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knn_all = pickle.load(fp)
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| 77 |
with open('mp/model-opera-scalerX.pkl', 'rb') as fp:
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scaler_X = pickle.load(fp)
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with open('mp/model-opera-scalerY.pkl', 'rb') as fp:
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desc_list = ['SHBd', 'nN', 'maxHBd', 'ATSC1v', 'AATS1i', 'TopoPSA', 'nT6Ring', 'nHBDon', 'WTPT-5', 'minHBd', 'nHBint2', 'IC0', 'MLFER_S', 'MLFER_BO', 'WTPT-3']
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with open('mp/model-opera-knn.pkl', 'rb') as fp:
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knn_all = pickle.load(fp)
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+
knn_all.weights = weight_func # fix weird problem on pythonanywhere...
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with open('mp/model-opera-scalerX.pkl', 'rb') as fp:
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scaler_X = pickle.load(fp)
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| 80 |
with open('mp/model-opera-scalerY.pkl', 'rb') as fp:
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