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UCL-CCS / TIES

Topology Superimposition based on joint graph traversal
MIT License
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fix ion counting #300

Closed adw62 closed 2 years ago

adw62 commented 2 years ago

Previous code just counted all atoms in error resulting in protein charge always being zero this is a fix.

bieniekmateusz commented 2 years ago

oopsy, that's a bad one

bieniekmateusz commented 2 years ago

although it's odd:

In [3]: sum([True, False, False, True])
Out[3]: 2
bieniekmateusz commented 2 years ago

oh no I used len

adw62 commented 2 years ago

ah ic, you wanted to count the Trues I guess instead of take the len(). Either way is good, I'll merge this if the CI passes.