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choderalab / yank-benchmark

Standard experimental accuracy benchmark set for YANK.
http://getyank.org
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[WIP] Adding first pass of the merck_hinge_simple set #3

Closed Lnaden closed 6 years ago

Lnaden commented 6 years ago

cc @jchodera

jchodera commented 6 years ago

Can we rename the directory to be something like c-Met-hinge-binders? I want to avoid the implication that we may accidentally be putting Merck proprietary data somewhere.

jchodera commented 6 years ago

Directory structure looks much nicer, thanks!

Lnaden commented 6 years ago

Sure, once I am done making sure everything works, I'll touch up some of the names and whatnot, Also note to self is cite the paper its from.

jchodera commented 6 years ago

Other than renaming the directory from merck_hinge_binders, this looks really good to me!

Lnaden commented 6 years ago

Ah, I misinterpreted the rename. I changed _dataset to _binders, it was the "merck" part. Will change

jchodera commented 6 years ago

Thanks. I want to avoid the implication that we may accidentally be putting Merck proprietary data somewhere.