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fixed the messy kwargs reading in the GNN factory. #63

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fixed the messy kwargs reading in the GNN factory. #63

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Commits on Jul 25, 2022

  1. fixed the messy kwargs reading in the GNN factory. 

    Now the the hyperparameters of the GNN are normal parameters of the GNNConditioner __init__ and read as such.
    Marcel Meyer committed Jul 25, 2022
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Commits on Jul 27, 2022

  1. bugfixes for multiple GNNs in a BG

    Marcel Meyer committed Jul 27, 2022
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Commits on Aug 2, 2022

  1. this has some stuff for doing docking with host-guest-systems

    Marcel Meyer committed Aug 2, 2022
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