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database: MS-Ready SMILES computation workflow for database annotation #128

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hechth opened this issue Jun 11, 2021 · 0 comments
Open

database: MS-Ready SMILES computation workflow for database annotation #128

hechth opened this issue Jun 11, 2021 · 0 comments
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enhancement New feature or request

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@hechth
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hechth commented Jun 11, 2021

A workflow that computes MS-Ready SMILES for the custom database (input to xMSannotator) has to be implemented. Apparently, many of the steps are already available, as they overlap with the QSAR-Ready smiles workflow. For details see here.
@hechth hechth added the enhancement New feature or request label Jun 11, 2021
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