#Download zmatrix manual

Inspired by the use of this approach in dichlorodiphenyltrichloroethane (DDT) analogues ( Fig. The Markush structures, represented as templates with defined substitution points, can be enumerated for the combinatorial investigation of compounds.

#Download zmatrix manual

There are ad hoc solutions to overcome these limitations but, alternatively, a new method may be used instead or in combination with the existing methods.Ĭhemists, by their manual intuition and labour, have been able to identify Markush or generic structures that represent a group of compounds with common chemical and/or physical properties. Molecular graph-based methods may also suffer from resonance, unusual bond types or infeasible structures. Most of the existing methods are based on molecular graphs for representation of molecular structures and intrinsically lack crucial spatial information in terms of configuration and conformation of generated structures. However, there are still no consistent one-size-fits-all standard for structural enumeration. Robust and exhaustive processes to generate chemical structures have been described previously in different contexts, ,, ,, ,. Initial structures (Z-matrix or Cartesian coordinate) are important starting points for the in silico investigation of chemical species.