WebHere, we present EHreact, a purely data-driven open-source software tool, to extract and score reaction rules from sets of reactions known to be catalyzed by an enzyme at appropriate levels of specificity without expert knowledge. WebJul 1, 2016 · Reaction Decoder is a robust tool to compute AAM and extract chemical features and calculate similarity between chemical reactions. This is coded in java and …

EHreact: Extended Hasse Diagrams for the Extraction and Scoring …

WebBackground: Computation of reaction similarity is a pre-requisite for several bioinformatics applications including enzyme identification for specific biochemical reactions, enzyme classification and mining for specific inhibitors. Reaction similarity is often assessed at either two levels: (i) comparison across all the constituent substrates and WebOpen-source tool for synthons-based library design. Python 50 20 Reaction_Data_Cleaning Public Chemical reaction data cleaning Python 23 9 hyfactor Public Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder". Python 12 8 RDTool Public Optimized version of the Reaction Decoder Tool (RDTool) software azh

ReactionDecoder/nbactions-local.xml at master - Github

WebReaction Decoder Tool. The Reaction Decoder Tool (RDT) [12] calculates the atom maps for balanced and unbalanced reactions using MCS and MILP algorithms. WebWe present Reaction Decoder Tool (RTD), a robust open source software for mining reaction features i.e. bond changes, reaction centres and to calculate similarity between reactions … WebFeb 22, 2016 · Reaction Decoder is a robust command line tool, which performs this task with high accuracy, and aids in the analysis of metabolic pathways and the ability to perform comparative studies of chemical reactions based on these features. Summary: Extracting chemical features like Atom–Atom Mapping (AAM), Bond Changes (BCs) and Reaction … software b11