Official site | https://www.rdocumentation.org/packages/iqspr/versions/2.3 |
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Openness | ★★★ |
License |
MIT + file LICENSE |
Core Developers |
Hisaki Ikebata, Guillaume Lambard, Ryo Yoshida |
Availability |
R |
Related Sites |
MaeriApps: https://ma.issp.u-tokyo.ac.jp/en/app/1446 |
Other |
External Link
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iqspr
Iqspr is a library that can generate new organic compounds with desired physicochemical properties. Based on a machine learning model that derives properties from the structure of the polymer, a model is created for the inverse problem of predicting candidate compounds from input properties. When the desired properties are input, a SMILES expression of the candidate substance is output by the generated model. The software is designed to develop new materials and drugs with targeted properties.
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