| 公式サイト | https://www.rdocumentation.org/packages/iqspr/versions/2.3 |
|---|---|
| 公開度 | ★★★ |
| ライセンス |
MIT + file LICENSE |
| 開発者 |
Hisaki Ikebata, Guillaume Lambard, Ryo Yoshida |
| 対応OS・利用環境 |
R |
| 関連サイト |
MaeriApps: https://ma.issp.u-tokyo.ac.jp/en/app/1446 |
| その他 |
External Link
|
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.