search

cheminfo / isotherm-analysis

JS tools to convert isotherms to jcamp and to analyze them
https://cheminfo.github.io/isotherm-analysis/
MIT License
0 stars 0 forks source link

isotherm predict #13

Open kjappelbaum opened 3 years ago

kjappelbaum commented 3 years ago

use diego's or our tuned model to predict an isotherm given CIF.

We have a tensorflow model and should be able to port it to javascript if we have a featurization code.

kjappelbaum commented 3 years ago

was something experimentalists mentioned as a "nice to have"

kjappelbaum commented 3 years ago

probably better to integrate this in a reusable webservice