Closed jevandezande closed 2 months ago
@jevandezande You should also be aware I just made a minor breaking change. I renamed Molecule
to Structure
and the associated methods on objects that refer to .molecule
are updated to .structure
. I've included a small backwards compatibility layer with depreciation warnings, so everything should still work, but FYI. This got released last night with a new ChemCloud Server
and BigChem
that also support this change. Docker containers are built and available on Docker Hub, so a redeploy for your system should be straightforward :)
@coltonbh, that breaking change was what prompted this. I agree with the name change, and it was an easy update. Thanks.
Great thanks! Yes--I'll try to make as few breaking changes as possible especially now that other people are using the project... This change felt important as I'm getting into some catalysis work and it became obvious that the Molecule
object was often a superstructure of many molecules and not really a Molecule
itself. I'll be adding code for fragments and such in the future and wanted to start adjusting the nomenclature to be in harmony with this.
Thanks!
Thanks, @jevandezande . Forgot to include this! Will ship a new release now...