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yamasakih / mishimasyk16.ipynb
Created November 28, 2020 14:05
mishima-syk16-pigeonXT.ipynb
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@yamasakih
yamasakih / 12-calculate_descriptors.ipynb
Created March 5, 2019 21:46
Example code of https://medium.com/@yamasaKit/rdkit-2d-descriptor-%E3%81%A7%E3%81%82%E3%82%8B-ipc-%E3%81%AE%E5%80%A4%E3%81%8C%E9%9D%9E%E5%B8%B8%E3%81%AB%E5%A4%A7%E3%81%8D%E3%81%84%E5%A0%B4%E5%90%88%E3%81%AE%E5%AF%BE%E5%87%A6%E6%B3%95-d38a47938024
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@yamasakih
yamasakih / 11-Feature_select.ipynb
Last active September 14, 2021 19:32
Example code of https://medium.com/@yamasaKit/11-permutation-importance-%E3%81%A7-random-forest-%E3%81%AE%E8%A8%98%E8%BF%B0%E5%AD%90%E9%81%B8%E6%8A%9E%E3%82%92%E3%81%99%E3%82%8B-8313ce333cb7
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@yamasakih
yamasakih / 10_1-optimize_GTM_with_optuna.ipynb
Last active January 9, 2019 13:02
Example codes of https://medium.com/@yamasaKit/10-optuna%E3%81%A7gtm%E3%81%AE%E3%83%91%E3%83%A9%E3%83%A1%E3%83%BC%E3%82%BF%E3%83%81%E3%83%A5%E3%83%BC%E3%83%8B%E3%83%B3%E3%82%B0%E3%82%92%E8%A1%8C%E3%81%86-b24c2289778e
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@yamasakih
yamasakih / logS_QSPR_with_tpot.ipynb
Last active December 16, 2018 13:00
Example code for https://medium.com/@yamasaKit/9-tpot-%E3%81%A7-automated-ml-%E3%82%92%E8%A9%A6%E3%81%BF%E3%82%8B-b8947db4ef00
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@yamasakih
yamasakih / 9-DrawRDKBits.ipynb
Last active November 12, 2018 21:51
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@yamasakih
yamasakih / 7-Draw_morgan_bit.ipynb
Last active August 3, 2021 14:33
Example code for https://medium.com/@yamasaKit/7-rdkit-%E3%81%AE-drawmorganbit-%E3%81%A7bit-collision%E3%82%92%E7%A2%BA%E8%AA%8D%E3%81%97%E3%81%9F-696a74b29766
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@yamasakih
yamasakih / 7-Draw_morgan_bit.ipynb
Created November 6, 2018 23:31
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@yamasakih
yamasakih / #6-Draw_morgan_bits.ipynb
Last active September 14, 2021 19:28
Example of DrawMorganBits function in https://medium.com/@yamasaKit/6-rdkit%E3%81%AEdrawmorganbits%E3%81%AFfcfp%E3%82%84unhashed-fp%E3%81%A7%E3%82%82%E3%81%A7%E3%81%8D%E3%82%8B%E3%81%AE%E3%81%8B%E7%A2%BA%E8%AA%8D%E3%81%97%E3%81%9F-42333769e61
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@yamasakih
yamasakih / #4.2-Comparison_of_speeds_of_DataFrame_and_svmlight.ipynb
Created October 27, 2018 05:42
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