#1146380 ITP: python-openclatura -- deterministic converter from SMILES to IUPAC chemical name

#1146380#5
Date:
2026-09-01 06:10:55 UTC
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To:
* Package name    : python-openclatura
   Version         : 0.3.1+ds
   Upstream Author : lamalab-org
* URL             : https://github.com/lamalab-org/openclatura
* License         : Expat
   Programming Lang: Python
   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.

Remark: This package is to be maintained with Debian Python Team at
https://salsa.debian.org/python-team/packages/python-openclatura