Package: wnpp
Owner: Andrius Merkys <[email protected]>
Severity: wishlist
* 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
