ACD/ChemBasic

Key Capabilities

Our purpose while creating ACD/ChemBasic was to develop a simple, convenient, and functionally rich programming language for the presentation and manipulation of molecular structure, related objects through ACD/Labs' software.

Why Reinvent the Wheel?

ACD/Labs software has had proven success in many areas such as molecular structure manipulation, substructure search, optimization of graphical representation (2D cleaning), 3D optimization, calculation of molecular properties, etc.

These utilities can serve as a basis for future developments and customization. ACD/Labs customers have expressed a desire to adjust the programs for their own needs. They have requested an ACD/Labs SDK (Software Developer's Kit). To facilitate this, the ACD/Labs team has created a development tool similar to a programming language (with appropriate translator) yet fully integrated with existing ACD/Labs functionality.

1. Intended Uses

   The programming language (ChemBasic) is intended for:

   1. Automating routine operations within ACD/Labs
   2. Simple macros
      For example:
      • Find a 4-phenolic unit in a selected molecule in the current window of ChemSketch, replace it with 2-pyridyl, mark the fragment with color, and calculate a difference in properties between the modified and the original structures.
      • Perform a 3D-optimization for all molecules in the current window of ChemSketch and mark those which contain a hydroxyl group not further than 3 Angstroms from a carbonyl oxygen.
   3. Extension of ACD/Labs functionality
      Through adjustment, tuning, and integration of various components and objects, the user will be able to maintain "meta control" of several ACD/Labs programs at once.
      For example:
      • Split the molecule into defined fragments and calculate the toxic effect with user-defined linear regression formulae (using, say, molecular weight and specified fragment increments).
      • Rotate two parts of the active molecule around a selected bond and recalculate the nearest optimal conformation.
      • Integrate ACD/Labs with external programs - those for DBMS, molecular modeling, etc.
      • Create add-ons and plug-ins for ACD/Labs (e.g., for Web connections).
      
      ACD/ChemBasic is designed to be a universal application extending the capability of the existing program set, i.e., it is possible to work with objects of an external nature, for example, users' programs (in programs other than ChemBasic).
      
      
2. Basic Language

   The basic language of ACD/ChemBasic is... Basic. This means that the ChemBasic language will be a superset of Basic. This is a natural choice. Basic is convenient for non-programmers and programmers alike. Its use shortens the learning curve: any user, not just an expert, can easily make a working program. Moreover, there are many strong and positive associations with Basic success in customization applications (for example, Visual Basic and Visual Basic for Applications).

3. Independent Subset

   The language to manipulate molecular objects can be more platform-independent than the common programming language.
   The ACD/Labs team has isolated an independent subset of calls which are practically OS-invariant. Their eventual goal is to:

   • Develop components and extensions to ACD/Labs visually and with simple language which can be further converted to fast compiled modules (meaning less development time).
   • Use the language and its application programs on other platforms and with other software. Generally speaking, there is a need for a de facto standard for molecular manipulation tools. The increasing success of Java development shows the benefits of having such a platform-independent standard.
     
     
4. Pilot Projects

   Simultaneous with developing the language/interpreter, the ACD/Labs team has been gauging its ease of use in applying ACD/ChemBasic to some pilot projects.
   These completed projects are included as sample programs for ACD/ChemBasic users. The pilot project chosen are real-life utilities which have been requested previously by our customers.

5. It's Easy!

   Don't think that ChemBasic is only for programming gurus. It's simple and easy!