https://github.com/aspuru-guzik-group/kraken

Code to compute electronic and steric features to create a database of ligands and their properties

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Found 2 DOI reference(s) in README
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Low similarity (2.9%) to scientific vocabulary

Last synced: 9 months ago · JSON representation

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Code to compute electronic and steric features to create a database of ligands and their properties

Created over 5 years ago · Last pushed over 4 years ago

Readme License

Code to compute electronic and steric features to create a database of ligands and their properties.

This workflow is divided into two portions: confsearchandxTB and confselectionandDFT. Each portion has a readme with further information.

Code is provided "as-is." Minor edits may be required to tailor scripts for different computational systems.

https://doi.org/10.1021/jacs.1c09718