• Representaion of conformational codes on a molecular model within Mercury

    I constructed a script of translation of an entry.molecule to conformational codes of the organic molecule (to a SDF) with the python API. Conformational code can be available for a three-dimensional substructure search as a four-atom-selection-free convenient tool.

    Is it possible to represent conformational codes on a molecular model within Mercury?

     

    Izumi, H., Nafie, L. A., and Dukor, R. K., Three-Dimensional Chemical Structure Search Using the Conformational Code for Organic Molecules (CCOM) Program.

    Chirality. 2016, 28, 370-375.

    Izumi, H.; Ogata, A.; Nafie, L. A.; Dukor, R. K. A revised conformational code for the exhaustive analysis of conformers with

    one-to-one correspondence between conformation and code: Application to the VCD analysis of (S)-ibuprofen.

    1. Org. Chem. 2009, 74, 1231-1236.