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Predicting Organic Reactions using Neural Networks.
The intend is to solve the forward-reaction prediction problem, where the reactants are known and the interest is in generating the reaction products using Deep learning. This Graphical User Interface takes simplified molecular-input line-entry system (SMILES) as an input and generates the product SMILE & molecule.
Beam search is used in Version 2, to generate top 5 predictions.
Maximum input length for the model is 15 (excluding spaces).
Data Processing and Analysis for X-ray Spectroscopy and More
Larch is a scientific data processinglanguage that is designed to be easy to use for novices and complete enough for advanced data processing and analysis. Larch provides a wide range of functionality for dealing with arrays of scientific data, and basic tools to make it easy to use and organize complex data.
Larch has been primarily developed for dealing with x-ray spectroscopic and scattering data, especially the kind of data collected at modern synchrotrons and x-ray sources.
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