Changelogs

• Add a custom object codec for RDKit Molecules and Biotite AtomArrays

Checklist:

• Was this PR discussed in an issue? It is recommended to first discuss a new feature into a GitHub issue before opening a PR.
• Add tests to cover the fixed bug(s) or the newly introduced feature(s) (if appropriate).
• Update the API documentation if a new function is added, or an existing one is deleted.
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This PR builds on the discussion in #241.

The use of custom numcodecs-compatible object codecs for use in Zarr seems like a natural interface point to document and implement conversion from and to drug discovery specific format.

You would simply use this like:

import zarr
import datamol as dm
from polaris.dataset.zarr._codecs import RDKitMolCodec

root = zarr.open("test.zarr", mode="w")
root.empty("molecules", shape=100, dtype=object, object_codec=RDKitMolCodec(), chunks=(5,))
root["molecules"][0] = dm.to_mol("C1=CC=CC=C1")