Compatibility helpers

padelpy2.compat provides additive helpers with padelpy-like names (from_smiles, from_sdf, from_mdl). They are a migration convenience, not a replacement for padelpy.

When to stay on padelpy

Prefer padelpy when you need a stdlib-only environment (no RDKit / pandas) and SMILES/SDF → dict workflows over the stock JAR.

When to use padelpy2.compat

Use these helpers when you are moving toward RDKit + DataFrame workflows but want familiar entry-point names. Under the hood they build RDKit molecules and call Calculator with the stock Yap JAR (default: 2D descriptor catalog).

For new code, prefer constructing Calculator explicitly. For package choice between padelpy and padelpy2, see When to use which package. For a padelpy → padelpy2 migration walkthrough, see Migrating from padelpy.

Example

from padelpy2.compat import from_smiles

df = from_smiles(["CCO", "c1ccccc1"])          # DataFrame
row = from_smiles("CCO", as_dict=True)           # best-effort dict

as_dict=True returns a dict for one molecule or a list of dict for many. Shapes may differ from padelpy’s OrderedDict output.

Import path

Import from the submodule only:

from padelpy2.compat import from_smiles, from_sdf, from_mdl

These names are not re-exported on the top-level padelpy2 package (frozen public __all__).