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In emmet-core<=0.84.2, it was possible to make MoleculeMetadata without relying on OpenBabel as a requirement. However, in emmet-core==0.84.3rc4, OpenBabel is now implicitly a requirement because it is used in making the species hash.
OpenBabel is a very annoying dependency to require because it cannot be pip installed. It would be very nice to maintain the old behavior and support the creation of MoleculeMetadata without OpenBabel as a dependency. I propose that we generate a different hash if OpenBabel is not around (nor not make one at all).
Problem
In emmet-core<=0.84.2, it was possible to make
MoleculeMetadata
without relying on OpenBabel as a requirement. However, in emmet-core==0.84.3rc4, OpenBabel is now implicitly a requirement because it is used in making the species hash.OpenBabel is a very annoying dependency to require because it cannot be pip installed. It would be very nice to maintain the old behavior and support the creation of
MoleculeMetadata
without OpenBabel as a dependency. I propose that we generate a different hash if OpenBabel is not around (nor not make one at all).The text was updated successfully, but these errors were encountered: