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tmcgrath325 / MolecularGaussians.jl

Alignment and comparison of small molecules read from .sdf files represented as Gaussian Mixture Models.
MIT License
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v0.1.1 update with GaussianMixtureAlignment v0.1.2 #2

Closed tmcgrath325 closed 3 years ago

tmcgrath325 commented 3 years ago

Major simplifications were made here by making use of the updates to GaussianMixtureAlignment.jl. Now, by subtyping types introduced in GaussianMixtureAlignment.jl, all of its distance, overlap, and alignment methods can be used directly.