A Tool for Generation and Evaluation of RDF Descriptors — ARC

The investigation and evaluation of descriptors is cumbersome without the appropriate software. During an investigation of the use of radial distribution functions as chemical descriptors, a software has been developed that helps in calculating and 

FIGURE 5.24 Comparison of the low-pass filtered Djo transformed RDF (128 components) of the original Cartesian RDF (256 components) with a Cartesian RDF of half the resolution (128) components. Remarkable differences are indicated in bold. 

ARC calculates different RDF descriptors by using connection tables and Cartesian coordinates given in the input file. It was designed with two goals (1) to enable a fast and efficient access to RDF descriptors and (2) to provide a user-friendly interface for a detailed investigation, evaluation, and application of these descriptors. 

ARC is not an expert system in the classical sense it does not provide ques-tion-and-answer strategies or a generic rule base. It includes nonlinear optimization algorithms and guides the user through the necessary steps for creation and evaluation of descriptors. 

In contrast to typical expert systems, ARC is written in C-h- and includes a rules base in binary format, which can be created with information from different file formats, such as MDL Molfile, Brookhaven Protein Database, Gasteiger Cleartext, JCAMP (DX, JDX, JCM, and CS), binary files (molecule sets, databases, code 

---