Ambit-SMIRKS
Ambit-SMIRKS is a part of project and an extension of AMBIT-SMARTS. Ambit-SMIRKS brings the ability to parse SMIRKS linear notations into internal reaction representations, apply stored reactions against reactants for actual transformation, search reactions, handling of stereo information, and post-processing of product, among others.
Topic
Cheminformatics;Metabolomics;Protein structure analysis;Enzymes
Detail
Operation: Pathway or network analysis
Software interface: Web user interface
Language: Java
License: Apache-2.0
Cost: Free
Version name: -
Credit: CEFIC-LRI EEM9.3-IC-EEM9.4: Linking LRI Ambit chemoinformatics system with the IUCLID Substance database to support read across of substance endpoint data and category formation.
Input: -
Output: -
Contact: -
Collection: AMBIT
Maturity: -
Publications
- Ambit-SMIRKS: a software module for reaction representation, reaction search and structure transformation.
- Kochev N, Avramova S, Jeliazkova N. Ambit-SMIRKS: a software module for reaction representation, reaction search and structure transformation. J Cheminform. 2018 Aug 20;10(1):42. doi: 10.1186/s13321-018-0295-6. PMID: 30128804; PMCID: PMC6102164.
- https://doi.org/10.1186/s13321-018-0295-6
- PMID: 30128804
- PMC: PMC6102164
Download and documentation
Documentation: http://ambit.sourceforge.net/smirks.html
Home page: http://ambit.sourceforge.net/smirks/
Links: https://github.com/ideaconsult/apps-ambit/tree/master/smirks-example
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