Reaction Decoder Tool (RDT): extracting features from chemical reactions.
other · Level V
Where this comes from
- Record sourced from PubMed, PMID 27153692.
- Also identified by DOI 10.1093/bioinformatics/btw096 and PMC identifier 4920114.
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Abstract
UNLABELLED: Extracting chemical features like Atom-Atom Mapping (AAM), Bond Changes (BCs) and Reaction Centres from biochemical reactions helps us understand the chemical composition of enzymatic reactions. Reaction Decoder is a robust command line tool, which performs this task with high accuracy. It supports standard chemical input/output exchange formats i.e. RXN/SMILES, computes AAM, highlights BCs and creates images of the mapped reaction. This aids in the analysis of metabolic pathways and the ability to perform comparative studies of chemical reactions based on these features. AVAILABILITY AND IMPLEMENTATION: This software is implemented in Java, supported on Windows, Linux and Mac OSX, and freely available at https://github.com/asad/ReactionDecoder CONTACT: : asad@ebi.ac.uk or s9asad@gmail.com.
Medical subject headings
- Biochemistry
- Computational Biology
- Metabolic Networks and Pathways
- Software