cgbind: A Python module and web app for automated metallocage construction and host–guest characterization
Metallocages offer a diverse and underexplored region of chemical space in which to search for novel catalysts and substrate hosts. However, the ability to tailor such structures toward applications in binding and catalysis is a challenging task. Here, we present an open-source computational toolkit...
| Main Authors: | , , |
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| 格式: | Journal article |
| 語言: | English |
| 出版: |
American Chemical Society
2020
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