fixes implementation of transmuting_methyl_into_ring_score #526
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previously would penalise H to ring atom contributions. this will affect the results of `default_lomap_score` function
Codecov ReportPatch coverage:
Additional details and impacted files@@ Coverage Diff @@
## main #526 +/- ##
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+ Coverage 92.01% 92.10% +0.09%
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Files 113 113
Lines 6850 6930 +80
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+ Hits 6303 6383 +80
Misses 547 547
☔ View full report in Codecov by Sentry. |
IAlibay
requested changes
Aug 21, 2023
| @@ -291,10 +291,11 @@ def creates_heterocyle(mol): | |||
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| def transmuting_methyl_into_ring_score(mapping: LigandAtomMapping, | |||
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Sorry to ask this, but could you add a direct test for this here? It'll help document intentions in the future.
| @@ -291,10 +291,11 @@ def creates_heterocyle(mol): | |||
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| def transmuting_methyl_into_ring_score(mapping: LigandAtomMapping, | |||
| beta=0.1, penalty=6.0): | |||
| """Penalises ring forming | |||
| """Penalises having a non-mapped ring atoms become a non-ring | |||
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Suggested change
| """Penalises having a non-mapped ring atoms become a non-ring | |
| """Penalises having a non-mapped ring atoms become a non-ring group |
Or something like that.
IAlibay
approved these changes
Aug 21, 2023
now complete parity with Lomap implementation
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previously would penalise H to ring atom contributions.
this will affect the results of
default_lomap_scorefunctionDevelopers certificate of origin