MolPrint2D format (mpd)¶
An implementation of the circular fingerprint MolPrint2D
MolPrint2D is an atom-environment fingerprint developed by Bender et al [bmg2004] which has been used in QSAR studies and for measuring molecular similarity.
The format of the output is as follows:
[Molec_name]\t[atomtype];[layer]-[frequency]-[neighbour_type];
Example for the SMILES string CC(=O)Cl
:
acid chloride 1;1-1-2;2-1-9;2-1-15; 2;1-1-1;1-1-9;1-1-15;
9;1-1-2;2-1-1;2-1-15; 15;1-1-2;2-1-1;2-1-9;
[bmg2004] | Andreas Bender, Hamse Y. Mussa, and Robert C. Glen. Molecular Similarity Searching Using Atom Environments, Information-Based Feature Selection, and a Naive Bayesian Classifier. J. Chem. Inf. Comput. Sci. 2004, 44, 170-178. [Link] |
Note
This is a write-only format.
Write Options¶
-n | prefix molecule names with name of file |
-c | use XML style separators instead |
-i | use IDX atom types of babel internal |