https://github.com/kyllev/smiles-mapper

Small web-app allowing interactive vizualization of how chemical string and files like SMILES, InChi and .mol/.sdf are created
https://github.com/kyllev/smiles-mapper

chemistry chemoinformatics inchi inchi-string molecule smiles smiles-strings visualization

Last synced: 4 days ago
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Small web-app allowing interactive vizualization of how chemical string and files like SMILES, InChi and .mol/.sdf are created

• Host: GitHub
• URL: https://github.com/kyllev/smiles-mapper
• Owner: KylleV
• License: mit
• Created: 2023-06-15T11:29:54.000Z (over 1 year ago)
• Default Branch: main
• Last Pushed: 2024-06-14T14:22:11.000Z (5 months ago)
• Last Synced: 2024-10-17T02:28:29.197Z (20 days ago)
• Topics: chemistry, chemoinformatics, inchi, inchi-string, molecule, smiles, smiles-strings, visualization
• Language: JavaScript
• Homepage: https://kyll.dk/SMILES-Mapper/
• Size: 362 KB
• Stars: 0
• Watchers: 1
• Forks: 0
• Open Issues: 0
• Metadata Files:
  • Readme: README.md
  • License: LICENSE

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[![DOI](https://zenodo.org/badge/654095551.svg)](https://zenodo.org/doi/10.5281/zenodo.11072421)

SMILES-Mapper is a small web application that can be found at [kyll.dk/SMILES-Mapper](https://kyll.dk/SMILES-Mapper/). SMILES-Mapper allows interactive visualization of how SMILES & InChi strings are created for a given molecule together with the V2000  ( used in .mol and .sdf files) and V3000 mol-blocks. 



  



SMILES-Mapper was primarily made to learn [RDKitJS](https://www.rdkitjs.com/), but hopefully, it can still be useful for debugging SMILES & InChi string, or as a teaching tool.  SMILES-Mapper is open-source and released under an MIT license. However, if you use the code for something interesting, please cite this work and its author appropriately.