MakeMNA

Categories: Descriptor calculation

Exposed methods:

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:

Substructural

Interfaces: Standalone application

Priority: High

Development status:

Homepage:

Dependencies:

Technical details

Data: No

Software: Yes

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

License: GPL

References

References:
[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.