Package: wnpp
Owner: Andrius Merkys <[email protected]>
Severity: wishlist
Control: block -1 by 1150236
* Package name : python-orthonym
Version : 1.0.4
Upstream Author : Kohulan Rajan, Steinbeck Lab at Friedrich Schiller
University Jena, and Beilstein-Institut zur Förderung der Chemischen
Wissenschaften
* URL : https://github.com/Steinbeck-Lab/Orthonym
* License : Expat
Programming Lang: Python
Description : Deterministic structure-to-IUPAC-name generator
Orthonym builds its names from the nomenclature rules of the IUPAC 2013
recommendations, the "Blue Book". Where those rules do not yet reach a
molecule, a wider tier ('--emit-tier') can give a general systematic
name, a
retained name from a table or a natural-product name instead, labelled
as not
the preferred name. The default tier declines these names; Output
tiers lists
its exceptions. There is no neural network and no sampling: the same input
always gives the same output.
.
A name is handed to OPSIN, which never saw your structure, and parsed
back.
The structure OPSIN reads must match yours in constitution, charge and
stereo,
so a name that leaves out or adds an atom cannot pass. The default
tier makes
a few exceptions for names OPSIN cannot read in full: names from
exact-match
lists (metal-complex and natural-product parent names), a few name
forms that
OPSIN's grammar lacks or misreads, and names whose stereodescriptors OPSIN
cannot parse (OPSIN confirms their constitution, and each descriptor is
checked against its CIP label). '--provenance' marks each of them. The
wider
tiers ship none of them, except the names from the exact-match lists: a
metal-complex name, and a natural-product parent name when no verified
systematic name is found.
.
A candidate that fails a check is withdrawn, and when no name is left
Orthonym
says so instead of guessing. '--provenance' reports the tier each name
landed
on and, in its 'verified' field, how it was checked.
Remark: This package is to be maintained with Debichem Team at
https://salsa.debian.org/debichem-team/python-orthonym
