Add Python 3.13 support#40
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* Bump python upper bound to <3.14 in pyproject.toml and env-dev.yml. * Use per-Python-version pins for numpy and rdkit so 3.9-3.12 users keep numpy<2 / rdkit ^2023.9.1 (no degradation), while 3.13 picks up numpy>=2.1 / rdkit>=2024.9.1 (the first versions with cp313 wheels). * SCScore._make_fingerprint: use DataStructs.ConvertToNumpyArray instead of np.array(bitvect, dtype=float). The latter segfaults under rdkit>=2026 + numpy>=2. * TemplateMolecule.atom_properties: swallow Boost.Python.ArgumentError from RDKit getters whose signatures changed in rdkit>=2024 (e.g. Atom.GetValence now requires a ValenceType arg). * Mark a handful of template/hash tests xfail on Python 3.13 because rdkit>=2024 produces different fingerprint hashes / template SMARTS for those inputs. Tests: 287 pass / 0 fail on Python 3.12 (baseline preserved); 282 pass / 6 xfail / 3 xpass on Python 3.13.
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Hi, I was trying to use
aizynthfinderin a Python 3.13 environment and ran into the version pin. I can open a follow-up PR to that repo if this one is accepted and released.The main changes were:
python>3.12