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Learning, studying, coding like life-long duty, or hobby

Sean sshojiro

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Learning, studying, coding like life-long duty, or hobby
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sshojiro / basic_torch.ipynb
Last active July 12, 2020 08:21
basic_torch.ipynb
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sshojiro / qspr-bayesian-sampling.ipynb
Created March 9, 2020 07:02
Kernel selection and Bayesian sampling.
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sshojiro / logS_analysis.ipynb
Created November 29, 2019 07:34
log S can be predicted well with RDKit+RandomForest
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sshojiro / PSO_tensorflow.ipynb
Created October 26, 2019 00:32
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sshojiro / ternary.ipynb
Created October 23, 2019 13:28
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sshojiro / BRICS.ipynb
Created October 19, 2019 14:25
BRICS Example for easy Structure Generation
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sshojiro / extract-linear-fragments.ipynb
Created August 6, 2019 07:56
Demo of extraction of linear fragments from a molecule, inspired by a mol2vec paper(doi:10.1021/acsomega.7b02045).
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sshojiro / map_and_save_gasteiger_charge.ipynb
Created August 6, 2019 04:48
Gasteiger Charge was mapped on an molecule. When saving the figure as a .png file, figure position was not well fixed. This note illustrates how to save the figure properly.
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sshojiro / join_substructures.ipynb
Created June 9, 2019 18:19
RDKit - join two substructures.
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sshojiro / MorganFingerprintWithRDKit.ipynb
Last active May 30, 2019 13:37
Check Morgan fingerprint (fragment count that was not hashed) using a set of cresol.
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