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[v2 QUESTION]: python module equivalents of -atom-features-path and --atom-descriptors-path #1128

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kozaczki opened this issue Dec 18, 2024 · 1 comment
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[v2 QUESTION]: python module equivalents of -atom-features-path and --atom-descriptors-path #1128

kozaczki opened this issue Dec 18, 2024 · 1 comment
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@kozaczki
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Hi, I am trying to put some extra features on atoms in molecules, and I am a bit confused as to what is the python module equivalent of command line module -atom-features-path and --atom-descriptors-path? Thank you
@kozaczki kozaczki added the question Further information is requested label Dec 18, 2024
@JacksonBurns
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You pass them to MoleculeDatapoint on initialization, see: https://chemprop.readthedocs.io/en/latest/tutorial/python/data/datapoints.html#Extra-features-and-descriptors

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@JacksonBurns @kozaczki