Modular Chemical Descriptor Language (MCDL): Stereochemical modules.

ABSTRACT:

Background

In our previous papers we introduced the Modular Chemical Descriptor Language (MCDL) for providing a linear representation of chemical information. A subsequent development was the MCDL Java Chemical Structure Editor which is capable of drawing chemical structures from linear representations and generating MCDL descriptors from structures.

Results

In this paper we present MCDL modules and accompanying software that incorporate unique representation of molecular stereochemistry based on Cahn-Ingold-Prelog and Fischer ideas in constructing stereoisomer descriptors. The paper also contains additional discussions regarding canonical representation of stereochemical isomers, and brief algorithm descriptions of the open source LINDES, Java applet, and Open Babel MCDL pr

SUBMITTER: Gakh AA 

PROVIDER: S-EPMC3042968 | biostudies-literature | 2011 Jan

REPOSITORIES: biostudies-literature