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Degiacomi-Lab / molearn

protein conformational spaces meet machine learning
https://degiacomi.org/software/molearn/
GNU General Public License v3.0
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Does not work with the chignolin molecule also #2

Closed anandojha closed 2 years ago

anandojha commented 2 years ago

Hii, I have tried this with the chignolin and the alanine dipeptide molecule and it seems not to work!! Hope someone responds to this

degiacom commented 2 years ago

This is unsurprising, molearn has not been designed to handle such small molecules. The kernel size used would be larger (for alanine dipeptide) or closely matching the dimensionality of input data. The largest protein we have currently tested it with alpha-B crystallin, has a sequence more than one order of magnitude longer than chignolin.