ChemSketch GOODIES

Useful Little Programs for ChemSketch

Version II of the Goodies package: includes buttons as listed below; the ACD/TLC Plate Tool for ChemSketch (allowing you to draw TLC Plates and insert them into your ChemSketch reports); and a collection of more than twenty additional macros for your use.

Goodies enhance the powers of ChemSketch with functionality that has not been hard-coded into the software. These functionalities have either been requested by users, or coded by our staff to help users complete routine tasks. They are implemented as ACD/ChemBasic programs associated with additional ChemSketch buttons, or are available to run through the software.

ACD/ChemBasic is a special programming language that enables you to customize ACD/Labs software, and we think this is a great way to show off how useful it is while also making your ChemSketch freeware even more versatile!

Note:

• You do NOT need to know anything about ChemBasic (though, if you wish, you can learn using the goodies programming code as examples)—just follow the installation instructions below and enjoy the new ChemSketch functionality!
• You will be able to remove these new buttons from the ChemSketch interface at any time.

The following goodies are available as buttons in ChemSketch:

		insert blank pages at any place within your ChemSketch document
		clone a page (together with its contents) any number of times - very useful for filling in the document with page templates, tables, titles, etc.
		reorder pages in your document by moving or copying of a current page
		reorder pages in your document by moving a sequence of pages to a new position
		delete a range of pages at a time
		change names of the pages in your document
		insert page numbers and annotations
		annotate your document
		automatically look through the directories to find needed ChemSketch documents as well as to search ChemSketch documents for the text string without opening them
		convert your pages into HTML
		export chemical structures into VRML files
		import SDF files into ChemSketch pages
		export the molecules from ChemSketch into SDF file
		create tables or simply align objects according to a specified number of rows and columns
		instantly replace all the atoms of a given type with atoms of another type in a chemical structure
		remove spectator ions from an SDFfile
		instantly calculate the weight of compound required for preparing a solution of the user-defined volume and molar concentration
		quickly create labels for chemicals and print them on the Avery Standard or your own sheets
		build a 3D peptide structure from the amino acids sequence
		make a structure from carbohydrate abbreviated names
		build a nucleic acid (DNA, RNA) structure (one- or two- chained) from your input sequence

ACD/TLC Plate Tool allows you to recreate TLC plates in ACD/ChemSketch. The application generates an image that replicates the results on your actual TLC plate. Printing or including this image in ChemSketch reports is much simpler and less messy than drawing or pasting the actual plate in your lab book.

Download the TLC Plate Tool application
Read more about how to install and operate the TLC Plate Tool.
    - New Feature: Save R_f values in a table as a text file!

Additional Goodies

The following example macros can be accessed through ChemSketch, and will help you become familiar with the syntax of ChemBasic commands.

To run any macro, from the File menu in ChemSketch, choose Run ChemBasic. Browse to the folder in which you have installed the ACD/Labs software. Double click on the Examples file, select the ChemBas file and then point to the appropriate macro.

For example, in version 11 select the desired goody from the following default installation folder C:\Program Files\ACD11\EXAMPLES\CHEMBAS\GOODIES.

Label printer

lprinter.bas:
This program prepares and prints out the labels for chemicals.
It accepts molecules from the active ChemSketch page, creates labels filled with info on particular molecules, and outputs them into a newly created document. At the end, the program prints out the labels on a printer. If specified in the label form, the labels will be automatically filled in with molecular weight, name (IUPAC: requires that you have ACD/Name installed), molecular formula, and structure.

Carbohydrate Builder

sugarsk.bas:
The program accepts a carbohydrate short-cut name and makes the structure from 3D-blocks (Glc, Fuc, etc.) At the user's request, a 3D-optimization is performed.

Stability Constants Predictor

logk1.bas: This program is a predictor of metal ion complex stability.

Molecular 3D Editor

This is actually a series of separate utility programs:

mirror.bas:
Flips the molecule at a plane (changes the chirality sign).

chgelmnt.bas:
Changes all atoms of the given type to another.

distance.bas
Gets/sets the distance between 2 atoms.
NOTE: in contrast to the built-in ChemBasic GetDist/SetDist, this utility safely treats the situation of 2 non-bonded atoms or the atoms belonging to a ring (invokes 3D-optimizer if necessary).

angle.bas:
Gets/sets the value of angle formed by 3 atoms.
NOTE: in contrast to the built-in ChemBasic GetVAngle/SetVAngle, this utility safely treats the situation of 3 atoms which do not form a valid bond angle or the atoms belonging to a ring (it invokes 3D-optimizer if necessary).

torsion.bas:
Gets/sets the value of a dihedral angle formed by 4 atoms.
NOTE: in contrast to the built-in ChemBasic GetTAngle/SetTAngle, this utility safely treats the situation of 4 atoms which do not form a valid torsion angle or the atoms belonging to a ring (invokes 3D-optimizer if necessary).

pucker.bas:
Measures Cremer-Pople puckering parameters for the ring.

polyhedr.bas:
Measures Porai-Koshits/Muetterties parameters of the molecular polyhedron.
NOTE: a special attention is paid to 8-fold coordination centers.

sdf2sk.bas:
Imports MDL .SDF files.
NOTE: up to 100 records/structures can be imported.

mol2sk.bas:
Imports MDL .molfiles.
NOTE: in contrast to the built-in ChemBasic AddFromFile importing and ChemSketch's own Import (File|Import), this utility accepts wildcards and treats multiple (<100) files.

export.bas:
Exports a structure to VRML 2.0 /CML file.

labchir.bas:
Labels the chirality of all tetrahedral centers.

chiral.bas:
Labels the chirality of a tetrahedral center.

Example

Animated Slideshow Creator

This program provides users with the framework to create quick and simple animated slideshows which run in the ACD/ChemSketch interface.
Download the archive and unpack the program files. Open movie.bas in ChemBasic to view the program code and open readme.txt for instructions on how to run the example file.

Requirements: ChemSketch 6.0 and later, and ChemBasic.

File name: chbas_mov.zip, size: 109,953 bytes

Download the Animated Slideshow Creator