molSimplify 1.7.4__py3-none-any.whl

molSimplify/tf_nn/oxoandhomo/homo_empty_val_x.csv

@@ -0,0 +1,58 @@
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+D_lc-Z-1-eq
+D_lc-Z-2-eq
+D_lc-Z-3-eq
+D_lc-T-1-eq
+D_lc-T-2-eq
+D_lc-T-3-eq
+D_lc-S-1-eq
+D_lc-S-2-eq
+D_lc-S-3-eq
+mc-chi-0-all
+mc-chi-1-all
+mc-chi-2-all
+mc-chi-3-all
+mc-Z-0-all
+mc-Z-1-all
+mc-Z-2-all
+mc-Z-3-all
+mc-I-2-all
+mc-I-3-all
+mc-T-1-all
+mc-T-2-all
+mc-T-3-all
+mc-S-0-all
+mc-S-1-all
+mc-S-2-all
+mc-S-3-all
+D_mc-chi-1-all
+D_mc-chi-2-all
+D_mc-chi-3-all
+D_mc-Z-1-all
+D_mc-Z-2-all
+D_mc-Z-3-all
+D_mc-T-1-all
+D_mc-T-2-all
+D_mc-T-3-all
+D_mc-S-1-all
+D_mc-S-2-all
+D_mc-S-3-all
+ox
+spin
+charge_lig

molSimplify/tf_nn/oxoandhomo/oxo20_info.json

@@ -0,0 +1,7 @@
+{
+  "epochs": 4000,
+  "batch_size": 2000,
+  "patience": 100,
+  "min_delta": 0.0001,
+  "monitor": "val_loss"
+}

molSimplify/tf_nn/oxoandhomo/oxo20_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_10", "kernel_constraint": null, "bias_regularizer": null, "bias_constraint": null, "dtype": "float32", "activation": "relu", "trainable": true, "kernel_regularizer": {"class_name": "L1L2", "config": {"l2": 0.0002411279856460169, "l1": 0.0}}, "bias_initializer": {"class_name": "Zeros", "config": {}}, "units": 300, "batch_input_shape": [null, 154], "use_bias": true, "activity_regularizer": null}}, {"class_name": "Dropout", "config": {"rate": 0.00010203078280407397, "trainable": true, "name": "dropout_7"}}, {"class_name": "Dense", "config": {"kernel_initializer": {"class_name": "RandomNormal", "config": {"seed": null, "stddev": 0.05, "mean": 0.0}}, "name": "dense_11", "kernel_constraint": null, "bias_regularizer": null, "bias_constraint": null, "activation": "relu", "trainable": true, "kernel_regularizer": {"class_name": "L1L2", "config": {"l2": 0.0002411279856460169, "l1": 0.0}}, "bias_initializer": {"class_name": "Zeros", "config": {}}, "units": 300, "use_bias": true, "activity_regularizer": null}}, {"class_name": "Dropout", "config": {"rate": 0.00010203078280407397, "trainable": true, "name": "dropout_8"}}, {"class_name": "Dense", "config": {"kernel_initializer": {"class_name": "RandomNormal", "config": {"seed": null, "stddev": 0.05, "mean": 0.0}}, "name": "dense_12", "kernel_constraint": null, "bias_regularizer": null, "bias_constraint": null, "activation": "relu", "trainable": true, "kernel_regularizer": {"class_name": "L1L2", "config": {"l2": 0.0002411279856460169, "l1": 0.0}}, "bias_initializer": {"class_name": "Zeros", "config": {}}, "units": 300, "use_bias": true, "activity_regularizer": null}}, {"class_name": "Dropout", "config": {"rate": 0.00010203078280407397, "trainable": true, "name": "dropout_9"}}, {"class_name": "Dense", "config": {"kernel_initializer": {"class_name": "VarianceScaling", "config": {"distribution": "uniform", "scale": 1.0, "seed": null, "mode": "fan_avg"}}, "name": "dense_13", "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/oxoandhomo/oxo20_test_names.csv

@@ -0,0 +1,143 @@
+co_5_eq_chloride_ax1_chloride_ax2_oxo_s_1
+co_5_eq_chloride_ax1_pisc_ax2_oxo_s_1
+co_5_eq_cyanide_ax1_ammonia_ax2_oxo_s_1
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+cr_4_eq_cyanide_ax1_cyanide_ax2_oxo_s_1
+cr_4_eq_pisc_ax1_pisc_ax2_oxo_s_1
+cr_4_eq_pyridine_ax1_ammonia_ax2_oxo_s_1
+cr_4_eq_water_ax1_ammonia_ax2_oxo_s_1
+cr_4_eq_water_ax1_chloride_ax2_oxo_s_1
+cr_4_eq_water_ax1_nme3_ax2_oxo_s_1
+cr_4_eq_water_ax1_pisc_ax2_oxo_s_1
+fe_4_eq_acac_ax1_ammonia_ax2_oxo_s_1
+fe_4_eq_acac_ax1_isothiocyanate_ax2_oxo_s_1
+fe_4_eq_ammonia_ax1_water_ax2_oxo_s_1
+fe_4_eq_bifuran_ax1_nme3_ax2_oxo_s_1
+fe_4_eq_isothiocyanate_ax1_isothiocyanate_ax2_oxo_s_1
+fe_4_eq_pme3_ax1_pme3_ax2_oxo_s_1
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+fe_4_eq_water_ax1_ammonia_ax2_oxo_s_1
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+mn_5_eq_carbonyl_ax1_carbonyl_ax2_oxo_s_1
+mn_5_eq_carbonyl_ax1_cyanide_ax2_oxo_s_1
+mn_5_eq_carbonyl_ax1_thiocyanate_ax2_oxo_s_1
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+mn_5_eq_en_ax1_cyanide_ax2_oxo_s_1
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+cr_4_eq_chloride_ax1_chloride_ax2_oxo_s_3
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