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error in sample.py #14

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futianfan opened this issue Mar 25, 2022 · 1 comment

futianfan commented Mar 25, 2022

thanks for your great work!

i got the error when running sample.py:

ValueError: zero-size array to reduction operation maximum which has no identity

the reason is query_tmp = [], after sampling.

3D-Generative-SBDD/sample.py

Line 282 in fabc986

    
           p_next = softmax(np.array([np.mean(data.logp_history) for data in queue_tmp]) * next_factor)

do you know how to fix it? thanks

Author

futianfan commented Mar 25, 2022

it also report "Ignoring duplicate molecule" during sampling.

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