Changes between Version 31 and Version 32 of NIAID2022


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Timestamp:
Nov 10, 2022, 6:16:36 PM (3 years ago)
Author:
Tom Goddard
Comment:

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  • NIAID2022

    v31 v32  
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    74 Phil: did NDuvo people ever get in touch? TomG: no.
     74Phil: did Enduvo people ever get in touch? TomG: no.
    7575
    7676Eric: there was one problem with pipeline hanging on charge calculation for a large "small" molecule.  I suggested using Gasteiger instead of AM1-BCC. Phil: I thought the pipeline didn't show molecular surface ESP for small molecules. Eric: Kristen reported the problem, it was from PubChem.  Phil: that should be an SDF file and not go through the surface representations.  Eric: in that case we wouldn't need to worry about charge/Coulombic calculations for that structure.  Darrell, Phil: we will investigate on our end and see whether that structure is going through the correct pipeline or not.