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pnnl / isicle

In silico chemical library engine for high-accuracy chemical property prediction
BSD 3-Clause "New" or "Revised" License
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Geometry Load Equation Missing in Examples File #8

Closed weschuler closed 1 year ago

weschuler commented 1 year ago

I am looking to use ISICLE for a project, but the example files will not run as the geometry load equation is missing. Also, will you also tell me which file to open that gives instructions for running test with my own molecule? Thank you.

smcolby commented 1 year ago

Thanks for your interest in isicle! Those particular examples files were quite outdated. You should now be able to load from the top-level namespace (i.e. isicle.load), or more explicitly through the io module (i.e. isicle.io.load).

Example files have been updated to reflect this change, as well as some additional quality-of-life improvements. Please don't hesitate to reach out if you run into further issues!