Вы accord for excel

Meeting the needs of chemists to move structures and data between systems

Accelrys Software
Reviewed by Andrew Mott
Biovitrum AB

Accord for Excel is an important tool used by all the synthetic chemists at Biovitrum. We first acquired Accord with the combinatorial chemistry add-in to provide an easy-to-use method for the chemists (both medicinal and combinatorial) to enumerate libraries and combine structural data and analytical data which are often exported from instruments in Excel format.

More recently, while developing our electronic laboratory notebook (ELN), we decided that Accord provided an easy way to incorporate chemistry, as the planned ELN already included Excel sections to be used by the biologists. The Accord sections can consist of anything from combinatorial chemistry sheets containing hundreds of structures and associated data to simple reagent tables making use of Accord to calculate stoichiometry, yields, product mass etc. The use of templates containing prepared Accord reagent tables saves the chemists considerable time. Additional time is saved by exporting structures and associated data directly from Accord sections within the ELN into our compound registration system. In addition, the fundamental role that Accord plays within the ELN has increased the total use of Accord within the department as familiarity with the software has increased.

We have the ability to export directly a set of structures and associated data from our corporate database to an Accord for Excel file. This is very convenient for scientists to perform a query on the database and then export the results to Accord where they can easily generate SAR tables, calculate properties or add additional information. These Accord tables can then be pasted into the ELN forming a legal record of any ideas and simultaneously making them available to all the scientists.

In summary, Accord for Excel provides us with a convenient method of moving chemical structures and data between systems and for performing simple calculations on those structures.

For further information on Accord for Excel and other Accelrys software products use Accelrys Contact Form.

Excel file reader using Microsoft Jet Database Engine.

Inheritance Hierarchy

SystemObject
  Accord.IOExcelReader

Namespace:
 Accord.IO
Assembly:
 Accord.IO (in Accord.IO.dll) Version: 3.8.0

Syntax

The ExcelReader type exposes the following members.

Constructors

Properties

	Name	Description
	HasHeaders	Gets whether the workbook has column headers.
	HasMixedData	Gets whether the data contains mixed string and numeric data.
	Provider	Gets the data provider used by the reader.
	Version	Gets the Excel version used by the reader.
	WorksheetNames	Gets the names of the distinct sheets that are contained in the Excel file.

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Methods

	Name	Description
	Equals	Determines whether the specified object is equal to the current object. (Inherited from Object.)
	Finalize	Allows an object to try to free resources and perform other cleanup operations before it is reclaimed by garbage collection. (Inherited from Object.)
	GetColumnsList	Gets the list of columns in a worksheet.
	GetHashCode	Serves as the default hash function. (Inherited from Object.)
	GetType	Gets the Type of the current instance. (Inherited from Object.)
	GetWorksheet	Gets the entire worksheet as a data set.
	GetWorksheet(Int32)	Gets an worksheet as a data table.
	GetWorksheet(String)	Gets an worksheet as a data table.
	GetWorksheetList	Gets the list of worksheets in the spreadsheet.
	MemberwiseClone	Creates a shallow copy of the current Object. (Inherited from Object.)
	ToString	Returns a string that represents the current object. (Inherited from Object.)

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Extension Methods

	Name	Description
	HasMethod	Checks whether an object implements a method with the given name. (Defined by ExtensionMethods.)
	IsEqual	Compares two objects for equality, performing an elementwise comparison if the elements are vectors or matrices. (Defined by Matrix.)
	To(Type)	Overloaded. Converts an object into another type, irrespective of whether the conversion can be done at compile time or not. This can be used to convert generic types to numeric types during runtime. (Defined by ExtensionMethods.)
	ToT	Overloaded. Converts an object into another type, irrespective of whether the conversion can be done at compile time or not. This can be used to convert generic types to numeric types during runtime. (Defined by ExtensionMethods.)

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Remarks

Examples

ExcelReader reader = new ExcelReader(path);



string[] sheets = reader.GetWorksheetList();


DataTable table = reader.GetWorksheet(sheets[1]);





double[,] matrix = table.ToMatrix();


string[] columnNames; matrix = table.ToMatrix(out columnNames);


double[] column = table.Columns[0].ToArray();

See Also