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Find database of experimental data + structure + molfile #45

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lpatiny opened this issue Nov 9, 2021 · 1 comment

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lpatiny commented Nov 9, 2021

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lpatiny assigned RicardoSilvestr

tpoisseau marked this as a duplicate of #48

tpoisseau changed the title ~~Find database of experimental data + structure~~ Find database of experimental data + structure + molfile

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tpoisseau commented Dec 19, 2024

We integrate for dev purpose this kind of dataset for dlab-gcms.

https://github.com/zakodium/dlab-gcms/blob/main/api/commands/dev/DevPopulateMolecules.ts#L87

https://github.com/zakodium/dlab-gcms/blob/main/api/dev/library/molecules_ms.json

Is GNPS Molecules could be integrated in an open-source library ?

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