Demos > Wiswesser Line Notation (WLN)
Wiswesser Line Notation (WLN) is a historically improtant chemistry protocol. While its complexity has led to its replacement by all-atom formats like MDL MOLFile and SMILES, it remains in use by small groups due to its ability to describe complex structural features in a line of text and its compressed nature. The implementation of a WLN parser is a wonderful exercise for anyone interested in cheminformatics.
The interpretations here are based on version 3.2 of the THE WISWESSER LINE-FORMULA CHEMICAL NOTATION manual maintained by William L. Todsen. Versions of WLN are NOT fully backwards compatible, so keep that in mind when using this demo.
Supported Features
All of the chapters of the v3.2 manual are listed here, along with level of support and selected examples. Click on an example to load it into the text field and viewer above.
Chapter 1 - Introduction
Full support - No published examples
Chapter 2 - Notation Symbols; Unbranched Symbols and Unbranched Chains
Full support
Chapter 3 - Branch Symbols: Graphic Formulas, Prime Paths, Branch Groups
Full support
Chapter 4 - Organic Salts and Addition Compounds
Full support
Chapter 5 - Benzene Derivatives
Full support
Chapter 6 - Multisubstituted Benzene Rings
Full support
Chapter 7 - Benzene Rings in Branching Chains
Full support
Chapter 8 - Cyclic Compounds Other Than Benzene: General Principles
Full support - No published examples
Chapter 9 - Monocyclic Rings
Full support
Chapter 10 - Bicyclic Fused Rings
Full support
Chapter 11 - Polycyclic Fused Rings
Full support
Chapter 12 - Decoding Fused Ring Notations
Full support - No unique examples
Chapter 13 - Perifused Rings
Not supported
Chapter 14 - Decoding Perifused Ring Notations
Not supported - No unique examples
Chapter 15 - Chains of Rings Other Than Benzene
Full support
Chapter 16 - Spiro Rings
Full support
Chapter 17 - Bicyclic Bridged Rings
Not supported
Chapter 18 - Rings with Pseudo Bridges
Not supported
Chapter 19 - Rings with a Branch Locant Emanating from a Multicyclic Point
Not supported
Chapter 20 - Chelate Compounds
Full support
- D5Z-CU-Z AD BDTJ &Q 2
- T6NJ AD-MN-GGD- AT6NJ
- D6O-CR-O ADJ D1 F1 B-& BD6O-CR-O ADJ D1 F1 B-& BD6O-CR-O ADJ D1 F1
Chapter 21 - Metallocenes and Catenanes
Partial support - Mono- and di- connected metallocene rings and single ring catenanes are supported, catenanes parts are not visually interlinked
Chapter 22 - Complete Statements of Rules 30, 31, and 32
Partial support - This is a restatement of concepts from other ring chapters
Chapter 23 - Locant Paths in Polycyclic Bridged Rings
Not supported
Chapter 24 - Decoding Polycyclic Bridged Rings Notations
Not supported - No unique examples
Chapter 25 - Ring Analysis
Not applicable - Irrelevant to structure recovery
Chapter 26 - Ring Structures with Crossed Bonds and Unbranched Bridges
Not supported
Chapter 27 - Branched Bridges That Cross Bonds; Rewriting Structural Formulas
Not supported
Chapter 28 - Polymers
Partial support - Individual repeat units are supported in monomers with only 2 external links
Chapter 29 - General Principles for Stereoisomer Notations
Not supported
Chapter 30 - Inorganic Formulas
Not supported - Output is text, not structures.
Chapter 31 - Inorganic Formulas in Organic Notations
Not supported - Output is text, not structures.
Chapter 32 - Ionic Charges, Free Radicals and Isotopes
Full support
- OV1 &-NA- &7/1
- T6K DKTJ A2 A1 D1 D1 &I 2 &3/23 &6/23
- WNR CNW ENW BNNR&R &14/14
- N1 &1/1 2
- QV1 &2/C14
- QR BG DG E1 &11/H2 3
Chapter 33 - Uncertainties
Not supported
Chapter 34 - Special Problems (MANTRA Suffixes)
Not supported
References
- Wiswesser, W. J. A Line-Formula Chemical Notation; Thomas Y. Crowell Company: New York, 1954.
- Smith, E. G. THE WISWESSER LINE-FORMULA CHEMICAL NOTATION; McGraw-Hill Book Company: United States of America, 1968.
- THE WISWESSER LINE-FORMULA CHEMICAL NOTATION; Smith, E. G., Baker, P. A., Eds.; Chemical Information Management, Inc.: Cherry Hill, New Jersey, 1975.
