Releases: dan2097/opsin
Releases · dan2097/opsin
v0.7.0
- 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
- 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
numberfor 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
- 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