Prepare padelpy2 for 0.2.0 release candidate - #1
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Add stock-JAR oracles, Sphinx docs, CI/Java/ruff, Calculator UX (chunking, retain_names, on_error), compat/QC helpers, and a 90% coverage fail-under with ~98% local coverage. Co-authored-by: Cursor <cursoragent@cursor.com>
Co-authored-by: Cursor <cursoragent@cursor.com>
Oracle topology/3D columns drifted under the legacy rdkit-pypi 2022.9.5 extra; install the modern rdkit wheel in CI and update the optional extra. Co-authored-by: Cursor <cursoragent@cursor.com>
Linux wheels for rdkit 2026.3.4 start at 3.10; keep package requires-python at >=3.9 for install, with oracle CI on 3.10–3.11. Co-authored-by: Cursor <cursoragent@cursor.com>
Default install is JAR + padeldescriptor only. Calculator users install padelpy2[calc]. Lazy-load Calculator and document the install split. Co-authored-by: Cursor <cursoragent@cursor.com>
Co-authored-by: Cursor <cursoragent@cursor.com>
Co-authored-by: Cursor <cursoragent@cursor.com>
Run one fingerprint type live instead of all twelve, merge benzene sentinels into the 2D oracle call, drop redundant Weight smokes, and mark remaining Java subprocess tests as integration. Co-authored-by: Cursor <cursoragent@cursor.com>
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Summary
chunk_size,retain_names,on_error),compat/qchelpers, tutorial notebook, governance files (CHANGELOG,CONTRIBUTING,SECURITY,CITATION.cff).docs/design/pre_release_0.2.md— next tag planned as 0.2.0; do not merge until CI is green.Test plan
PaDELPy2 Testsworkflow green (lint + Python 3.9–3.11 + Java)sphinx-build -Wpath if applicable).cursor/, blueprint) in the PR diffMade with Cursor