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enhancementNew feature or requestNew feature or requestlow prioTo do later.To do later.Status: Open.#54 In jonwzheng/PEACE;Visualization to-do.
enhancementNew feature or requestNew feature or requestStatus: Open.#53 In jonwzheng/PEACE;Conformer aggregation
enhancementNew feature or requestNew feature or requestStatus: Open.#51 In jonwzheng/PEACE;Discern a more sensible way of doing an 'empirical correction.'
high prioFix ASAP.Fix ASAP.paperNeeded for writing paperNeeded for writing paperStatus: Open.#50 In jonwzheng/PEACE;Propagate to micro-pKa values; test on SAMPL
high prioFix ASAP.Fix ASAP.paperNeeded for writing paperNeeded for writing paperStatus: Open.#46 In jonwzheng/PEACE;Benchmark study - compare against QM
paperNeeded for writing paperNeeded for writing paperStatus: Open.#42 In jonwzheng/PEACE;CI testing.
enhancementNew feature or requestNew feature or requestlow prioTo do later.To do later.Status: Open.#37 In jonwzheng/PEACE;Validation to other tautomers.
enhancementNew feature or requestNew feature or requesthigh prioFix ASAP.Fix ASAP.paperNeeded for writing paperNeeded for writing paperStatus: Open.#34 In jonwzheng/PEACE;Checks for if required software are installed
enhancementNew feature or requestNew feature or requestlow prioTo do later.To do later.paperNeeded for writing paperNeeded for writing paperStatus: Open.#32 In jonwzheng/PEACE;Give a range on energies and estimated Boltzmann weights.
enhancementNew feature or requestNew feature or requestlow prioTo do later.To do later.Status: Open.#24 In jonwzheng/PEACE;Warn user of any xTB errors / check for xTB log file warnings/errors
enhancementNew feature or requestNew feature or requesthigh prioFix ASAP.Fix ASAP.paperNeeded for writing paperNeeded for writing paperStatus: Open.#16 In jonwzheng/PEACE;ML model for predicting energetics
enhancementNew feature or requestNew feature or requestStatus: Open.#11 In jonwzheng/PEACE;