v0.0.4

What's Changed

New features

This version comes with two new featurizers. First, a "meta"-featurizer that can apply any featurizer on both hosts and guests and then concatenates the results. Second, a flavor of atom-property labeled radial distribution functions that are centered on the guest atoms. That is, instead of considering the correlations between all atoms it considers only the correlations between the guest atoms and all framework atoms within a cutoff radius.

• implement host-guest featurizer by @kjappelbaum in #405
• implement guest-centered APRDF by @kjappelbaum in #405

Additionally, this release brings the first interface to an experimental dataset. We include the thermal stability dataset curated by the Kulik group.

• interface thermal stability dataset from Nandy et al. by @kjappelbaum in #411

Chores

• Use literal syntax instead of function calls to create data structure by @deepsource-autofix in #409
• Replace range(len(...)) with enumerate(...) by @deepsource-autofix in #410
• Use correct syntax for grouping parallel tests
• Start fixing typing issues

Full Changelog: v0.0.3...v0.0.4