Modify code to remove amines from volatility calc

Meredith-Lab / volcalc

volcalc: Calculate Volatility of Chemical Compounds

https://meredith-lab.github.io/volcalc/

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Closed KristinaRiemer closed 1 year ago

KristinaRiemer commented 1 year ago

Running on manual data first

Aariq commented 1 year ago

Awesome. After this gets merged I'll bump the version to 1.0.2 and make another release.

Aariq commented 1 year ago

Can you update NEWS as part of this PR?

KristinaRiemer commented 1 year ago

How's that look, @Aariq?