ChemOnomatopist/Changes at master · merkys/ChemOnomatopist · GitHub

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0.11.5 2025-12-02

    - Filter out identical amine-only chains in select_sidechain().
    - Do not detect N#N as hydrazine.
    - Require all azide atoms to be acyclic.
    - Improve phenanthrene derivative recognition.

0.11.4 2025-11-25

    - Improve handling of chiral center neighbour orders.

0.11.3 2025-11-19

    - Fix an issue with ChemOnomatopist::Chain::vertex_ids() accessing
      the vertex array directly.
    - Fix porphyrin numbering.
    - Fix infinite loop in a(ba)_n chain extension.

0.11.2 2025-11-11

    - Fix infinite recursion in chain naming.

0.11.1 2025-11-11

    - Fix infinite loop in chiral center neighbour ordering.

0.11.0 2025-11-06

    - Implement support for chiral tetrahedral centers.
    - Implement support for azides.

0.10.0 2024-06-28

    - Implement support for acyl halides.
    - Implement support for chalcogen chains.
    - Implement support for nitramides.
    - Implement support for noncarbonic oxoacids.
    - Implement support for sulfimides, sulfinamides and sulfonamides.
    - Postprocess molecular graphs after main chain identification.
    - Add nonstandard valences to side chains.

0.9.0 2024-05-30

    - Implement support for a(ba)_n chains.
    - Implement support for ace...ylenes.
    - Implement support for picenes.
    - Implement support for salts.
    - Implement rules to prefer charged atoms.
    - Implement rules for rings.
    - Extend the definition for amides.
    - Extend the definition for carboxylic, sulfinic and sulfonic acids.
    - Extend the definition for sulfinyl and sulfonyl groups.
    - Rewrite handling of indicated hydrogen atoms.
    - Rewrite rules for isotopes.
    - Implement '--opsin' and '--isomorphism' command line options in 'chemonomatopist' executable.

0.8.0 2024-04-09

    - 30% correctness rate for all PINs from the Blue Book (2013).
    - Implement von Baeyer names.
    - Implement support for peroxide.
    - Implement parent chain selection rules based on indicated hydrogens
      and isotopes.
    - Better purine detection.
    - Better carboxyl naming.
    - Better ester naming.

0.7.0 2024-02-23

    - 27.7% correctness rate for all PINs from the Blue Book (2013).
    - Implement nonstandard valences.
    - Implement support for fluorene.
    - Implement support for polyhelicene.
    - Implement support for amidines.
    - Implement support for diazenes.
    - Implement support for isocyanates and isocyanides.
    - Implement support for urea.
    - Fix issues with naming carbaldehydes, carbonitriles and carboxyls.

0.6.1 2023-10-31

    - Implement partial support for porphyrins.
    - Implement support for anilino groups.
    - Simplify detection of ring membership.
    - Fix issues with cyclic amides.

0.6.0 2023-10-13

    - Implement support for polyacenes, polyaphenes, xanthenes and similar compounds.
    - Implement support for amides, ethers, hydrazides, hydrazines and sulfo groups.
    - Fix many issues with parent chain detection.
    - Implement '--debug' mode in 'chemonomatopist' executable.

0.5.0 2023-06-16

    - Implement support for bicyclic compounds.
    - Implement support for ketone analogues, nitro, nitroso and XO3 groups.
    - Implement partial support for guanidine.
    - Implement '--check' mode in 'chemonomatopist' executable.

0.4.0 2023-05-30

    - Implement support for monocycles and monospiro compounds.
    - Implement support for some nitrogen- and sulfur-based compound
      classes.

0.3.0 2023-05-10

    - 99.6% correctness rate for unbranched and branched saturated acyclic
      hydrocarbons for PubChem database downloaded on 2022-04-21.
    - Implement support for some compound classes having oxygen atoms.
    - Implement support for heteroatoms.

0.2.0 2022-05-25

    - 97.5% correctness rate for unbranched and branched saturated acyclic
      hydrocarbons for PubChem database downloaded on 2022-04-21.

0.1.0 2022-01-18

    - Initial release.