Chemistry Intelligence engine

Structure representation and chemistry intelligence engine As described, commercial tools are available and there is no need to reinvent the wheel. Plus, developing these tools requires significant domain expertise and resources. However, influencing the tool vendors to continually improve their products is a good idea. 

Once the interface is defined, the vendor-specific adapters can be implemented. Assume we use MDL Cheshire as the chemistry intelligence engine we need a CheshireMolstructurelnspectorlmpl class. By the same token, you can also create an AccordMolstructurelnspectorlmpl class. 

Ar icial Intelligence in Chemistry Chemical Engineering Expert Systems Environmental Chemistry QSAR Structwre and Substructure Searching Topological Indices. 

Artificial Intelligence in Chemistry Chemical Engineering Expert Systems Chemometrics Multivariate View on Chemical Problems Electrostatic Potentials Chemical Applications Environmental Chemistry QSAR Experimental Data Evaluation and Quality Control Fuzzy Methods in Chemistry Infrared Data Correlations with Chemical Structure Infrared Spectra Interpretation by the Characteristic Frequency Approach Machine Learning Techniques in Chemistry NMR Data Correlation with Chemical Structure Protein Modeling Protein Structure Prediction in ID, 2D, and 3D Quality Control, Data Analysis Quantitative Structure-Activity Relationships in Drug Design Quantitative Structure-Property Relationships (QSPR) Shape Analysis Spectroscopic Databases Structure Determination by Computer-based Spectrum Interpretation. 

Most of the applications of artificial intelligence in chemistry so far have not involved numerical computation as a primary goal. Yet there are aspects of the AI approach to problem-solving which have relevance to computation. In scientific computation, one could view the knowledge base as the set of equations, input variable values, and unit conversions relevant to the problem, and the inference engine the numerical method used to solve the equations. This paper describes such a software system,... 

In most cases, the intelligent choice of the proper solvent or solvent mixture is essential for the realization of certain chemical transformations and physical processes. This handbook tries to cover all theoretical and practical information necessary for this often difficult task for both academic and industrial applications. It should be used not only by chemists, but also by physicists, chemical engineers, and technologists as well as environmental scientists in academic and industrial institutions. It is to be hoped that the present compilation of all relevant aspects connected with the use of solvents will also stimulate further basic and applied research in the still topical field of the physics and chemistry of liquid media. 

---