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ASKCOS / askcos-core

Python package for the ASKCOS platform for prediction of chemical reactivity
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what is the meaning of output of quantitative condition predictions? #7

Closed queliyong closed 1 year ago

queliyong commented 1 year ago

Hi, I have two questions below: 1.Does the "Reagents" column include catalysts and solvents, or just include reagents? 2.The "(Amount)" beside the "Reagents" means what? mol, ml, or g? Thank u very much. Dingtalk_20221128150202

connorcoley commented 1 year ago

These are molar equivalents, normalized to the (predicted) limiting starting material. The "Reagents" column in this output does not distinguish between reagents, catalysts, and solvents as differentiated in other contexts -- you should think of it like "Agents" instead.

queliyong commented 1 year ago

These are molar equivalents, normalized to the (predicted) limiting starting material. The "Reagents" column in this output does not distinguish between reagents, catalysts, and solvents as differentiated in other contexts -- you should think of it like "Agents" instead.

Thanks a lot.