Added data and some fixed ordering of human acquisitions.

[miretchin]

For some reason the test failed for one of the python versions. I think this is a quirk in how the test was designed, because the error was that the graph used to test the neural network had "0 in-degree" and caused a DGL error. @yuanqing-wang any idea what is causing this?

as far as I know, there aren't even any changes made to the file train_and_test in this branch.

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[yuanqing-wang]

For some reason the test failed for one of the python versions. I think this is a quirk in how the test was designed, because the error was that the graph used to test the neural network had "0 in-degree" and caused a DGL error. @yuanqing-wang any idea what is causing this?

as far as I know, there aren't even any changes made to the file train_and_test in this branch.

which data set/points cause that 0-degree? if you have a single-atom molecule it might be 0 in-deg

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This pull request introduces 2 alerts when merging 44260e9a0c5294c224223f37dfe99f6711d37695 into 8a03838903c2ac3d09b3d7538040d3a8a33f32ae - view on LGTM.com

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[miretchin]

It's just from the test in /app of train_and_test

On Sat, Oct 31, 2020, 10:10 PM Yuanqing Wang notifications@github.com wrote:

For some reason the test failed for one of the python versions. I think this is a quirk in how the test was designed, because the error was that the graph used to test the neural network had "0 in-degree" and caused a DGL error. @yuanqing-wang https://github.com/yuanqing-wang any idea what is causing this?

as far as I know, there aren't even any changes made to the file train_and_test in this branch.

which data set/points cause that 0-degree? if you have a single-atom molecule it might be 0 in-deg

— You are receiving this because you authored the thread. Reply to this email directly, view it on GitHub https://github.com/choderalab/pinot/pull/119#issuecomment-720015430, or unsubscribe https://github.com/notifications/unsubscribe-auth/AADZLMTOQQYNX3JAV2EK3ALSNS7TBANCNFSM4S6M34AA .

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