Random denovo generator - Githubissues

pluskal-lab / MassSpecGym

MassSpecGym: A benchmark for the discovery and identification of molecules

MIT License

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Random denovo generator #18

Closed SamusRam closed 3 months ago

SamusRam commented 3 months ago

Adding a baseline random molecule generator

respecting the chemical formula
respecting possible valence values per chemical element
returning a connected molecule