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1 - 4 of 4 search results for katalk:za33 24 |u:downloads.ccdc.cam.ac.uk where 0 match all words and 4 match some words.

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  2. Disorder in crystal structure — CSD Python API 3.1.0 documentation

    https://downloads.ccdc.cam.ac.uk/documentation/API/descriptive_docs/disorder.html
    28 Mar 2024: groups[1].activate() >>> [assembly.active.id for assembly in cry.disorder.assemblies] [0, 1, 0] >>> round(cry.void_volume(probe_radius=0.6, grid_spacing=0.3), 2) 24.23. ... averaged void volume is 24.04 cubic angstroms.

  3. Working with crystals — CSD Python API 3.1.0 documentation

    https://downloads.ccdc.cam.ac.uk/documentation/API/descriptive_docs/crystal.html
    28 Mar 2024: from ccdc.descriptors import MolecularDescriptors >>> sliced = crystal.slicing(crystal.miller_indices(1, 1, 0).plane) >>> print(len(sliced.components)) 24 >>> sliced = crystal.slicing(crystal.miller_indices(1, 1, 0).plane,

  4. Quick primer to using the CSD Python API — CSD Python API 3.1.0…

    https://downloads.ccdc.cam.ac.uk/documentation/API/descriptive_docs/primer.html
    28 Mar 2024: 23, 21, 11) ABEBOZ: (0, 1, 2,. , 22, 24, 26) ABEBUF: (0, 1, 2,. , ... 25, 26, 27) ISOHAZ: (0, 1, 4,. , 22, 24, 26) ISOHED: (10, 11, 14,. ,

  5. Pharmacophore searching — CSD Python API 3.1.0 documentation

    https://downloads.ccdc.cam.ac.uk/documentation/API/descriptive_docs/pharmacophore.html
    28 Mar 2024: have_elements = [] must_not_have_elements = [He (2), Be (4), Ne (10), Al (13), Si (14), Ar (18), Sc (21), Ti (22), V (23), Cr (24), Ga (31), Ge (32), As

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