Don't change global state when hashing molecule #315
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does this need to be a 0.26.1 patch release? |
loriab
reviewed
Aug 1, 2023
| @@ -768,7 +768,6 @@ def get_hash(self): | |||
| m = hashlib.sha1() | |||
| concat = "" | |||
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| np.set_printoptions(precision=16) | |||
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Would the below do what you need or is the precision=16 actually throwing off your hashes in some way?
with np.printoptions(precision=16):
for field
...
concat +=
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From my testing this actually does not change any hashes. It just is surprising to have mol.get_hash() change the output of printed arrays. The change in the printoptions seems like an artifact to me, rather than an integral part for the hashing.
loriab
approved these changes
Sep 29, 2023
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