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DaymudeLab / assembly-theory Public

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Adding structured datasets for detailed performance characterization - #104

#104

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colemathis wants to merge 5 commits into

mainDaymudeLab/assembly-theory:mainfrom

structured_dataDaymudeLab/assembly-theory:structured_dataCopy head branch name to clipboard

Conversation Commits5 (5)Checks Files changed

Open

Adding structured datasets for detailed performance characterization#104
colemathis wants to merge 5 commits into
mainfrom
structured_data

Commits

Commits on Jul 30, 2025

Adding script to pull data for condensed poly-aromatric rings, downsampling the data based on reasonable compute times, and data that we need, converting to mol files and saving in with meta data

colemathis
authored and
jdaymude
committed
Sampling random branched alkenes with bond counts derived from the ring data

colemathis
authored and
jdaymude
committed
Update readme for new sceripts

colemathis
authored and
jdaymude
committed
Add ring data

colemathis
authored and
jdaymude
committed
Add tree data

colemathis
authored and
jdaymude
committed

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