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molecule-generator-collection / ChemTSv2

Refined and extended version of ChemTS
https://molecule-generator-collection.github.io/ChemTSv2
MIT License
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Question regarding Hashimoto Filter #24

Closed eereenah-fast closed 1 year ago

eereenah-fast commented 1 year ago

Hello, thanks a lot for sharing your work!

I was wondering whether you could provide any relevant literature regarding the hashimoto_filter available in general filters? I could not find any information regarding the filter in the paper/over the internet.

Thanks a lot in advance!

sishida21 commented 1 year ago

@eereenah-fast, Thank you very much for using ChemTSv2.

I'm sorry for the confusion caused by the filter name. The filter was reported by Ma et al[^1]. and is based on the frequency of occurrence of molecular patterns in the PubChem database. In the latest version, I renamed hashimoto_filter to pubchem_filter and added a document about filter functions in filter/README.md. So, please upgrade the chemtsv2 python version and pull the latest version of the GitHub repository to update config files.

Best regards.

[^1]: Ma, B., Terayama, K., Matsumoto, S., Isaka, Y., Sasakura, Y., Iwata, H., Araki, M., & Okuno, Y. (2021). Structure-Based de Novo Molecular Generator Combined with Artificial Intelligence and Docking Simulations. Journal of Chemical Information and Modeling, 61(7), 3304–3313. https://doi.org/10.1021/acs.jcim.1c00679

eereenah-fast commented 1 year ago

Got it! Thanks a lot!:)