molSimplify 1.7.4__py3-none-any.whl

molSimplify/tf_nn/oxocatalysis/hat_vars.csv

@@ -0,0 +1,162 @@
+misc-dent-eq
+f-chi-0-all
+f-chi-1-all
+f-chi-2-all
+f-chi-3-all
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+alpha
+ox
+spin

molSimplify/tf_nn/oxocatalysis/oxo_model.json

@@ -0,0 +1 @@
+{"class_name": "Sequential", "keras_version": "2.0.8", "config": [{"class_name": "Dense", "config": {"kernel_initializer": {"class_name": "RandomNormal", "config": {"seed": null, "stddev": 0.05, "mean": 0.0}}, "name": "dense_1", "kernel_constraint": null, "bias_regularizer": null, "bias_constraint": null, "dtype": "float32", "activation": "relu", "trainable": true, "kernel_regularizer": {"class_name": "L1L2", "config": {"l2": 1.0052348216049722e-06, "l1": 0.0}}, "bias_initializer": {"class_name": "Zeros", "config": {}}, "units": 300, "batch_input_shape": [null, 162], "use_bias": true, "activity_regularizer": null}}, {"class_name": "Dropout", "config": {"rate": 0.1, "trainable": true, "name": "dropout_1"}}, {"class_name": "Dense", "config": {"kernel_initializer": {"class_name": "RandomNormal", "config": {"seed": null, "stddev": 0.05, "mean": 0.0}}, "name": "dense_2", "kernel_constraint": null, "bias_regularizer": null, "bias_constraint": null, "activation": "relu", "trainable": true, "kernel_regularizer": {"class_name": "L1L2", "config": {"l2": 1.0052348216049722e-06, "l1": 0.0}}, "bias_initializer": {"class_name": "Zeros", "config": {}}, "units": 300, "use_bias": true, "activity_regularizer": null}}, {"class_name": "Dropout", "config": {"rate": 0.1, "trainable": true, "name": "dropout_2"}}, {"class_name": "Dense", "config": {"kernel_initializer": {"class_name": "VarianceScaling", "config": {"distribution": "uniform", "scale": 1.0, "seed": null, "mode": "fan_avg"}}, "name": "dense_3", "kernel_constraint": null, "bias_regularizer": null, "bias_constraint": null, "activation": "linear", "trainable": true, "kernel_regularizer": null, "bias_initializer": {"class_name": "Zeros", "config": {}}, "units": 1, "use_bias": true, "activity_regularizer": null}}], "backend": "tensorflow"}

molSimplify/tf_nn/oxocatalysis/oxo_test_names.csv

@@ -0,0 +1,527 @@
+fe_5_eq_phen_ax1_water_ax2_oxo_s_2_15
+fe_4_eq_acac_ax1_cyanide_ax2_oxo_s_1_0
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+fe_4_eq_cyanide_ax1_ammonia_ax2_oxo_s_3_25
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+mn_5_eq_misc_ax1_misc_ax2_oxo_s_1_0
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+fe_4_eq_ammonia_ax1_cyanide_ax2_oxo_s_5_0
+fe_5_eq_water_ax1_isothiocyanate_ax2_oxo_s_4_20
+fe_4_eq_en_ax1_ammonia_ax2_oxo_s_5_20
+co_5_eq_acac_ax1_carbonyl_ax2_oxo_s_3_0
+fe_5_eq_cyanide_ax1_isothiocyanate_ax2_oxo_s_4_5
+mn_4_eq_en_ax1_ammonia_ax2_oxo_s_2_5
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+fe_5_eq_cyanide_ax1_cyanide_ax2_oxo_s_4_0
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+fe_4_eq_ammonia_ax1_water_ax2_oxo_s_1_20
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+cr_4_eq_isothiocyanate_ax1_isothiocyanate_ax2_oxo_s_1_30
+fe_4_eq_water_ax1_carbonyl_ax2_oxo_s_1_10
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