JChem for Excel integrates structure handling and visualizing capabilities within a Microsoft Excel environment. Structures are fully supported within spreadsheets and can be viewed, edited, searched, resized, ordered, managed. Implementation is robust with fast loading/scrolling of many hundreds of structure rows and copy-paste throughout the Microsoft Office suite. More advanced functionality includes: structure based calculations, R-group decomposition and library enumeration. JChem for Excel has strong file import capabilities, recognizing the standard chemical file formats (sdf, rdf, IUPAC name, smiles, mrv) and being able to handle even large sets, i.e. thousands of rows of chemical and non-chemical data can be easily imported, managed and scrolled.
A key feature of JChem for Excel is the degree of integration of our structure based calculations (Calculator Plugins) within Excel's custom functions. Directly from Excel's functions users can populate columns with physico-chemical properties, molecular descriptors and topology analysis results. Various indices used in drug discovery are also implemented such as Lipinski drug-likeness. Chemical Terms, a language for combining and extending Calculator Plugins is also natively integrated, letting users easily set up complex structure based arguments to populate cells. Another benefit of the deep integration is that adding new rows or editing structures automatically updated dependent columns.
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