Small discrepancies in the documentation of oracles #244
Labels
bug
Something isn't working
good first issue
Good for newcomers
high-priority-post-neurips
high priority issue. but will be completed after neurips
Describe the bug
I am currently creating an interface for TDC s.t. it works well with SELFIES and other representations of small molecules. In the process I've noticed the following in the documentation of oracles:
Sitagliptin_MPO
,Zaleplon_MPO
,Isomers_C7H8N2O2
, andIsomers_C9H10N2O2PF2Cl
, I'm getting different values for the oracle:To Reproduce
Using
PyTDC==0.4.7
, runExpected behavior
Sitagliptin_MPO
I get3.34970667598234e-12
instead of0.00562486906491877
Zaleplon_MPO
I get0.0019017991803329235
instead of7.752152611462035e-05
Isomers_C7H8N2O2
I get2.1987591132394053e-34
instead of7.077155389805107e-22
Isomers_C9H10N2O2PF2Cl
I get1.713908431542013e-15
instead of3.775134544279098e-11
Environment:
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