Contact: Alexey Zakharov
Categories: Descriptor calculation
Description: MakeMNA is a software product for generating MNA descriptors.
These descriptors are based on the molecular structure representation, which includes the hydrogens
according to the valences and partial charges of other atoms and does not specify the types of bonds. MNA
descriptors are generated as recursively defined sequence:
- zero-level MNA descriptor for each atom is the mark A of the atom itself;
- any next-level MNA descriptor for the atom is the sub-structure notation A(D1D2..Di...), where Di isthe previous-level MNA descriptor for i–th immediate neighbor‟s of the atom A.
The mark of atom may include not only the atomic type but also any additional information about the atom. In
particular, if the atom is not included into the ring, it is marked by “-”. The neighbor descriptors D1D2...Di...are arranged in unique manner, e.g., in lexicographic order. Iterative process of MNA descriptors generation
can be continued covering first, second, etc. neighborhoods of each atom.
Type of Descriptor:
Interfaces: Standalone application
Programming language(s): Delphi
Operating system(s): Windows 98/NT/2000/XP/Vista
Input format: SDfile ISIS V2000 file format
Output format: SDfile ISIS V2000 file format
[FIL99] Filimonov D., Poroikov V., Borodina Yu., Gloriozova T. Chemical Similarity Assessment through multilevel neighborhoods of atoms: definition and comparison with the other descriptors. J. Chem. Inf. Comput. Sci. (1999), Vol. 39, P. 666-670.