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Create a tool to split an MSP by compound classes & derivatization #293

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hechth opened this issue Aug 1, 2022 · 2 comments
Closed

Create a tool to split an MSP by compound classes & derivatization #293

hechth opened this issue Aug 1, 2022 · 2 comments

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@hechth
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hechth commented Aug 1, 2022 •
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EJP:
Compound classes can be assigned via ClassyFire - ideally also incorporated as a standalone.
Also, derivatized refers to TMS addition [−Si(CH3)3]. In the remaining library we would also wish to exclude other derivatives e.g. chloroformates, pentafluorobenzyl.

Discuss in how far this is covered by #431 and metadata export.
@hechth
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hechth commented Nov 27, 2023

this is possibly a duplicate of #330 but needs to be discussed on how far this should be smarter or how the current functionality is sufficient

@hechth hechth closed this as not planned Won't fix, can't repro, duplicate, stale Nov 27, 2023
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hechth commented Nov 27, 2023

This is superceded by #330

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@hechth