Descriptor QC helpers

padelpy2.qc provides a small convenience summary for descriptor/fingerprint DataFrames. This is convenience UX only—not a substitute for Mordred, RDKit, or dedicated data-quality libraries.

Usage

from padelpy2 import Calculator, descriptors_2d
from padelpy2.qc import summarize_descriptor_frame

df = Calculator(descriptors_2d)(mols)
report = summarize_descriptor_frame(df)
print(report.n_rows, report.n_cols)
print(report.constant_columns[:10])
print(report.non_finite_columns)

DescriptorQCReport fields

  • n_rows / n_cols — frame shape

  • nan_fraction — per-column fraction of NaN (after numeric coercion)

  • constant_columns — columns with one distinct non-NaN value, or all-NaN

  • non_finite_columns — columns containing ±inf

Import from the submodule only:

from padelpy2.qc import DescriptorQCReport, summarize_descriptor_frame

These names are not part of the frozen top-level padelpy2.__all__.