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bannanc/OE_toandfrom_RDK.ipynb

Last active September 7, 2023 16:54
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This is a jupyter notebook explaining how to convert molecules in OpenEye toolkits to the equivalent molecule in RDKit going both directions between toolkits.
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OE_toandfrom_RDK.ipynb
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bannanc commented Jan 31, 2022 •
edited

This was written as a brain storm/testing for early work with the Open Force Field Initiative (@openforcefield). The code here, like everything from that collaboration, can be considered under an MIT license.

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