JChem for Office
Live chemical structures throughout Office
JChem for Office provides a wide integration with MS Office that allows you to enrich Office documents with chemical structures and calculations. Structures can be easily loaded and edited making it easier to prepare reports and calculate on spreadsheets.
JChem for Office without license
Word documents, PowerPoint slides and e-mail sent from Outlook which are created using JChem for Office can be read without license and even installing JChem for Office. Excel files with structures and JChem for Excel functions can be read as well without license but requires installing our software.More details »
Copy and paste across MS Office
Using ChemAxon software you can copy structures to any Office application. Furthermore, if you use Excel conditional formatting, then it also gets copied into PowerPoint or Word that is a significant leverage during reporting.
Connections to other applications
JChem for Office works well together with other ChemAxon products. If you are using Instant JChem (enterprise license), then search results can be easily transmitted into Office applications. There are KNIME nodes and Pipeline Pilot components as well, supporting you to handle JChem for Excel workbooks in batch mode.
Import and Export Structures
Flexible file import and export
JChem for Office has versatile file import and export 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.
Extract structures from documents
ChemAxon’s Document to Structure technology is integrated as well. It allows you to extract chemical names and structures from documents and load them onto your Excel sheet as live structures. It supports PDF, TXT, HTML, XML, MS Office documents (DOC, DOCX, PPT, PPTX, XLS, XLSX), OpenOffice ODT, etc.
Additional Import Capabilities in Excel
Import from various databases
Rounding out the capabilities, JChem for Excel can connect to different database engines such as Oracle or MySQL. Importing from database allows filtering through structure and data searches therefore only a pre-filtered dataset is imported into the Excel sheet.
Associate IDs with structures
Compounds are commonly referred by their internal compound IDs, however, it is rather unavoidable to see the actual structures. If you have compound IDs on your sheet the structures they refer to can be retrieved from your corporate structure. Compound IDs also can be associated during file import process.
Extending Excel Features with Chemistry
JChem for Excel functions
A key feature of JChem for Excel is the degree of integration of our structure based calculations (Calculator Plugins) within Excel’s custom functions. With the JChem for Excel 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.
It is possible to filter structures from the active worksheet. You can search for structures by a query structure and specified search options. Similarity, substructure, full structure, superstructure and duplicate searches are directly available in JChem for Excel. It is possible to apply further structure filtering to narrow the hit list. Chemical datasets can be easily divided and selected rows exported into standard chemical files that can be further processed by other applications.
Supporting Medicinal Chemistry
Having the advantage that JChem for Excel technology interacts with Excel functions, compound profiling can be done easily. Structure-based data generated by JChem for Excel functions and experimental data can easily be statistically analyzed and visualized by the Excel functions and charts. Radar charts can be used to help the visual characterization of a smaller set of compounds, and also can be used for presentation purposes. Similarity indices can also facilitate the identification of similar or dissimilar clusters.
Structure-Activity Relationship table generation
R-group decomposition is a frequently used approach to generate either Markush tables providing input for virtual library generators; or Structure-Activity Relationship (SAR) tables that are often used during the drug development phases. It is a special kind of substructure search that aims at finding a central structure – scaffold – and identify its substituents at certain attachment positions. The query molecule consists of the scaffold and ligand attachment points represented by R-groups. These R-groups are simple R-group atoms without R-group definitions in most cases. The resulting R-group table can further be characterized using the JChem for Excel functions together with the Excel functions; frequently occurring substituents and their contributions to the biological activity can be statistically evaluated.
Competitor analysis is one of the major steps during drug discovery. Researchers can investigate a smaller set of patent IUPAC names which can be imported directly and will automatically be converted into structures, then further characterized. IUPAC names can also be generated for existing datasets which can be used in the patent application. Read more about Naming »
Virtual library generation
JChem for Excel uses ChemAxon’s Reactor, synthesis engine for virtual library generation. The Reactor engine is available via a simple JChem for Excel function in a single Excel sheet. The general reaction and the reactants are given either in the same sheet or even in different Excel workbooks. Reagents can be arranged in a sequential or combinatorial mode. Products or the whole reaction can be visualized. ChemAxon’s empirical smart rules are available in JChem for Excel, predicting the reactivity and selectivity and can be specified by the user through a generic reaction. For more about generating generic reaction see reaction rules.
ChemAxon’s enumeration technology allows applying empirical smart rules in JChem for Excel, predicting the reactivity and selectivity. Reactivity rules are boolean expressions describing natural conditions – these conditions should be satisfied, otherwise the reaction does not take place. Selectivity rules are real-valued chemical expressions that order products according to their occurrence.