Fix inconsistent molecule fingerprint generation#1741
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The updated fingerprint approach resulted in different fingerprint depending on atom order when the molecule contained more than two elements aside from CHNOS. This fixes the issue by sorting the elements alphabetically.
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Good catch! Thanks for the fast fix! |
Codecov Report
@@ Coverage Diff @@
## master #1741 +/- ##
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- Coverage 32.61% 32.61% -0.01%
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Files 87 87
Lines 26102 26103 +1
Branches 6869 6870 +1
==========================================
Hits 8514 8514
+ Misses 16629 16619 -10
- Partials 959 970 +11
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Motivation or Problem
The updated fingerprint approach resulted in different fingerprint depending on atom order when the molecule contained more than two elements aside from CHNOS.
This fixes #1740.
Description of Changes
This fixes the issue by sorting the elements alphabetically.
Testing
A unit test was written and the case outlined in the issue was also confirmed to work properly.