Introduction to structure representation and IO system - Developer Training

post · 6 years ago
by András Volford (ChemAxon)

Presenter: András Volford - Core Product Manager at ChemAxon

Understanding, handling and modifying molecules is essential for a developer using Chemaxon API. In a typical workflow molecules arrive from different sources which may be modified some way and finally the result is exported for later use.

A brief introduction is given about the representation of simple molecular structures and how to build simple molecules using the chemaxon API. We take a quick look at more complex structures like molecules containing S-Groups, Markush structures, reactions and reactions containing Markush structures. As it is not usual to build molecules from API, but rather import them from different sources, we continue by focusing on import of molecules from string or file and finally see some examples of how to export them to different file formats.

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