ACD/ChemBasic

A programming language for chemists.

A feature of ACD/ChemSketch (Commercial and Freeware).

ACD/ChemBasic is a simple, convenient, and functionally rich programming language for the presentation and manipulation of molecular structure and related objects through ACD/Labs' software. ACD/ChemBasic allows you to customize ACD/Labs software for your own purposes, to automate routine tasks, or to interface your own programs with ACD/Labs software.

You can use ACD/Chem Basic to:

  1. Write simple macros that automate routine operations within ACD/Labs software
  2. Extend the functionality of ACD/Labs software to suit your particular needs such as integrating with an external program

Because ACD/ChemBasic is a superset of Basic, it is easy to learn and easy to use; consisting of common statements and functions for dealing with numbers or texts, built-in molecular objects and functions to manipulate them, and the objects and functionality of ACD/Labs programs.

The meta-language commands consist of text that falls into one of three main categories:

  • Read and write the ACD/Labs meta-language variables
  • Control the logical flow of the macros (if, then, do while, etc.)
  • Invoke actions by ACD/Labs software

Examples

This program will extract the name of the compound as a string and pass it back to the calling program.
View code 

Function GetIUPAC(Diagram as Object) as String 
' Returns IUPAC name for ChemSketch's molecular diagram
	Dim Asm As Object
	Set Asm = Assemblies.AddCSImported(Diagram)
	GetIUPAC = Asm.Molecules(1).GetIUPACName
	Asm.Kill
End Function

This program generates and 3D-optimizes molecules of general formula HO-(CH2)n-COOH, n=1-5
View code 

Function Main As String 

' Declarations 
Dim n,i,ph,pw,l,t,w,h,k As Integer 
' Molecular objects 
Dim Ent,Mol,Struc ,Oh, Cox,O1ox,O2ox,AtomCurr,AtomPrev As Object 
' Sketch objects 
Dim Page,Diagram As Object 
' Title for our messages 
Const title="Example" 
' Number of homologues 
Const nmax=5 

' DO SOME HOUSE-KEEPING 

' Add an empty page to current document 
Page=ActiveDocument.AddEmpty 

' Read out the page dimensions 
ph=Page.GetHeight 
pw=Page.GetWidth 

' IN A LOOP, GENERATE AND OPTIMIZE HOMOLOGS 

For n=1 to nmax 

      ' CREATE THE CURRENT MOLECULE 

      ' 1. Create a new assembly 

      Ent=Assemblies.AddEmpty ' Ent is an assembly that holds atoms 
      Mol=Ent.Molecules.AddEmpty ' Mol contains valence bonds above assembly 

      ' 2. Add OH to (now still empty) assembly 

      Oh=NewAtom(8) ' create isolated oxygen atom 
      Ent.Add(Oh) ' add it to assembly 

      ' 3. Add COOH group 

      Cox=NewAtom(6) : Ent.Add(Cox) 
      O1ox=NewAtom(8) : Ent.Add(O1ox) 
      O2ox=NewAtom(8) : Ent.Add(O2ox) 

      ' 4. Make bonds in that carboxy group 

      Mol.AddBond(Cox,O1ox,2) : Mol.AddBond(Cox,O2ox,1) :AtomPrev=Oh 

      ' 5. Finally, add polymethelene chain (CH2)n atoms & bonds 

      For i=1 To n 

            AtomCurr=NewAtom(6) 
            Mol.AddBond(AtomCurr,AtomPrev,1) 
            AtomPrev=AtomCurr 

      Next i 
      Mol.AddBond(AtomPrev,Cox,1) 

      ' MOLECULE IS READY. OPTIMIZE IT 
      ' TO GRADIENT NORM OF 0.1 
      ' AND GET THE RESULTING STRUCTURE 

      Struc=Mol.Do3DOptimize(0.1) 

      ' DEPICT THE RESULT AS A 
      ' CHEMSKETCH DIAGRAM 

      ' Draw 
      Diagram=Page.Diagrams.AddEmpty 
      Diagram.Depict(Struc) 

      ' Adjust the position 
      Diagram.GetBound(l,t,w,h) 
      l=Int(pw/3) 
      t=200+(n-1)*Int(ph/(nmax+1)) 
      Diagram.SetBound(l,t,w,h) 

Next n 

' That's all! 
Main="Demo completed" 

End Function

ChemBasic Goodies

For your convenience we have scripted a number of functions in ChemBasic (‘Goodies’) following specific requests from customers. A number of these are available within ChemSketch (as button functions) when you install ChemBasic. To access these, in the Structure window, from the Options menu, choose ChemBasic Organizer.