Source: python-openclatura
Section: science
Maintainer: Debichem Team <debichem-devel@lists.alioth.debian.org>
Uploaders:
 Andrius Merkys <merkys@debian.org>,
Build-Depends:
 debhelper-compat (= 13),
 dh-sequence-python3,
 help2man,
 pybuild-plugin-pyproject,
 python3,
 python3-hatchling,
 python3-hypothesis <!nocheck>,
 python3-pytest <!nocheck>,
 python3-rdkit <!nocheck>,
 python3-setuptools,
Testsuite: autopkgtest-pkg-pybuild
Standards-Version: 4.7.4
Homepage: https://github.com/lamalab-org/openclatura
Vcs-Browser: https://salsa.debian.org/debichem-team/python-openclatura
Vcs-Git: https://salsa.debian.org/debichem-team/python-openclatura.git

Package: python3-openclatura
Architecture: all
Depends:
 ${python3:Depends},
 ${misc:Depends},
Description: deterministic converter from SMILES to IUPAC chemical name
 openclatura names molecules the way the IUPAC Blue Book (2013) says to. It
 walks the RDKit molecular graph, perceives functional groups and ring systems,
 picks the principal parent, numbers it, and assembles the substitutive name.
 .
 There is no model and no lookup table: the same structure always yields the
 same name, and every choice along the way is recorded in a decision trace, so
 the why of a name is recoverable and not just the what.