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Export results to HDF5 #197

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jthorton opened this issue Apr 14, 2022 · 1 comment
Open

Export results to HDF5 #197

jthorton opened this issue Apr 14, 2022 · 1 comment

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@jthorton
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jthorton commented Apr 14, 2022 •
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It would be very useful if the results once filtered could be exported to HDF5 for ML purposes, we will need to build a format that is easy to extend and captures the information we want. I have a very rough implementation in #196, see that PR for the data layout. I have also attached a HDF5 file made for the SPICE DES Monomers Single Points Dataset v1.1 using the first iteration of the data layout.
qcsubmit.hdf5.txt
@jthorton jthorton mentioned this issue Apr 14, 2022
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@mattwthompson
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I found this in the docs, which looks similar but requires more work of the user? https://github.com/openforcefield/openff-qcsubmit/blob/main/docs/input.md#demonstration

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@mattwthompson @jthorton