error in sample.py

[Tianfan Fu]

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

[Tianfan Fu]

it also report "Ignoring duplicate molecule" during sampling.