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Releases: dan2097/opsin

v0.7.0

10 May 18:24

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  • Added full support for conjunctive nomenclature e.g. 1,3,5-benzenetriacetic acid
  • Added basic support for CAS names
  • Added trivial poly-noncarboxylic acids and more trivial carboxylic acids
  • Added support for spirobi/spiroter/dispiroter and the majority of spiro(ring-locant-ring) nomenclature
  • Indicators of the direction that a chemical rotates plane polarised light are now detected and ignored
  • Fixed many cases of trivial names being interpreted systematically by adding more trivial names and detecting such cases
  • Names such as oxalic bromide cyanide where a halide/pseudohalide replaces an oxygen are now supported
  • Amino acid ester named from the neutral amino acid are now supported e.g. glycine ethyl ester
  • Added more heteroatom replacement terms
  • Allowed creation of an OPSIN parse through NameToStructure.getOpsinParser()
  • Added support for dehydro - for unsaturating bonds
  • Improvements to element symbol locant assignment and retrieving appropriate atoms from locants like N2
  • OPSIN's SMILES parser now accept specification of number of hydrogens in cases other than chiral atoms
  • Mixtures specified by separating components by semicolonspace are now supported
  • Many internal improvements and bug fixes

v0.6.1

10 May 18:27

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  • Counter ions are now duplicated such as to lead to if possible a neutral compound
  • In names like nitrous amide the atoms modified by the functional replacement can now be substituted
  • Allowed number for specifying superscripts
  • Vocabulary improvements
  • Added quinone suffix
  • Tetrahedral sulfur stereochemistry is now recognised
  • Bug fixes to fix incorrect interpretation of some names e.g. triphosgene is now unparseable rather than 3 x phosghene, phospho has different meanings depending on whether it used on an amino acid or another group etc.

v0.6.0

10 May 18:28

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  • OPSIN is now a mavenised project consisting of two modules: core and inchi. Core does name -->CML, inchi depends on core and allows conversion to inchi
  • Instead of CML an OpsinResult can be returned which can yield information as to why a name was not interpretable
  • Added support for unlocanted R/S/E/Z stereochemistry. Removed limit on number of atoms that stereochemistry code can handle
  • Added support for polymers e.g. poly(ethylene)
  • Improvements in handling of multiplicative nomenclature
  • Improvements to fusion nomenclature handling: multiplied components and multi parent systems are now supported
  • Improved support for functional class nomenclature; space detection has been improved and support has been added for anhydride,oxide,oxime,hydrazone,semicarbazone,thiosemicarbazone,selenosemicarbazone,tellurosemicarbazone,imide
  • Support for the lambda convention
  • Locanted esters
  • Improvements in dearomatisation code
  • CML output changed to being CML-Lite compliant
  • Speed improvements
  • Support for greek letters e.g. as alpha or $a or α
  • Added more infixes
  • Added more suffixes
  • Vocabulary improvements
  • Systematic handling of amino acid nomenclature
  • Added support for perhydro
  • Support for ylium/uide
  • Support for locants like N-1 (instead of N1)
  • Fixed potential infinite loop in fused ring numbering
  • Made grammar more lenient in many places e.g. euphonic o, optional sqaure brackets
  • Sulph is now treated like sulf as in sulphuric acid
  • and many misc fixes and improvements