Build against RDKit 2026.03, harden the C++ core, modernize the Python API - #6

Merged

thegodone merged 7 commits into

mainfrom

build-cleanup-rdkit-2026

Jun 3, 2026

Commits on Jun 3, 2026

build: simplify compilation and move to RDKit 2026.03 (C++20)
guillaume-osmo
committed
8ad7d8d
fix: dummy_masking out-of-sample inference (was silently collapsing)
guillaume-osmo
committed
6865562
fix: correctness + robustness in the molFTP C++ core
guillaume-osmo
committed
6d31451
feat: split the Python API into clear inference and predict layers + docs
guillaume-osmo
committed
539fd66
test: add MW-threshold model test; document why LOO rescale + tau are inert
guillaume-osmo
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2d6c773
docs: research note on margin (paper magnitude vs code sign-count) + LOO decision
guillaume-osmo
committed
5edce9d
feat: margin_mode option (signcount / magnitude / both) for the 3-view margin
guillaume-osmo
committed
f6f42de