Examples
RDKit Calculator tutorial
examples/example.ipynb covers:
environment notes (Java, RDKit,
padelpy2[calc])a minimal
Calculator([Weight])examplestock-JAR aromatic counts vs
detectaromaticity=Truea small custom descriptor subset (ALOGP / Crippen / Weight)
https://github.com/Cognitive-Chemistry-Labs/padelpy2/blob/main/examples/example.ipynb
Low-level padeldescriptor (no RDKit / pandas)
examples/padeldescriptor_lowlevel.ipynb assumes a minimal install
(pip install padelpy2 only): Java on PATH, file-based
padeldescriptor, and stdlib CSV reading. It does not import RDKit or
pandas, and uses from padelpy2.wrapper import padeldescriptor so the
Calculator stack is never loaded.
Open from a checkout:
jupyter notebook examples/example.ipynb
jupyter notebook examples/padeldescriptor_lowlevel.ipynb
Related pages: Installation, Quickstart, When to use which package, Migrating from padelpy.