• RE: Programmatic access to data

    Tell me please if the feature of accessing data from 2D diagram is available now or how soon do you plan to make it implemented. Thank you.

  • RE: packing similarity output

  • RE: packing similarity output

    Thank you for the fast reply, but the question is why do we obtain two numbers for pair ABUDAD_ABUDAD01, each with Z'=1. As far as I understand, the program takes non-equivalent molecule from each structure, then builds a shell made of specified number of molecules (14 in my case), and then tries to match these two clusters (cluster_1 and cluster_2) made of 15 molecules each. Why do we get two numbers then? Is the comparison of cluster_1 to cluster_2 non-equivalent to comparison of cluster_2 to cluster_1? Further, if we compare structures with Z'=1 (ASATET) and Z'=3 (ASATET01), then we need to match 3 pairs of clusters from combinations of one cluster taken from ASATET and three clusters taken from ASATET01, though we obtain 9 numbers with nmatched_molecules values.

  • packing similarity output

    During calculations of the packing similarities for a set of structure pairs I got the following results:

    pair_of_structures cell_formula_units_Zprime match_15
    ABUDAD_ABUDAD01 1_1 [2, 2]
    ASATET_ASATET01 1_3 [15, 11, 11, 15, 11, 11, 15, 11, 11]
    DHXANT12_DHXANT13 1_8 [14, 10, 10, 10, 12, 14, 9, 12, 12]
    DOPPAB_DOPPAB02 1_4 [5, 3, 6, 3, 4]
    DOPPAB01_DOPPAB02 2_4 [11, 9, 11, 9, 11]

    where in the last column are listed the .nmatched_molecules values of the packing similarity Comparison() instance. Options for the PackingSimilarity() instance are in the attached file. My questions is what determines the number of the nmatched_molecules values returned, given that I got the same number of these values (9 values) for structures under comparison with Z' equal to 1 and 3 (pair ASATET ASATET01), and 1 and 8 (pair DHXANT12 DHXANT13). CSD API version 2.0.0