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1 - 4 of 4 search results for KaKaoTalk:vb20 200 |u:downloads.ccdc.cam.ac.uk where 0 match all words and 4 match some words.

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  2. Conformer generation and molecular minimisation — CSD Python API…

    https://downloads.ccdc.cam.ac.uk/documentation/API/descriptive_docs/conformer.html
    28 Mar 2024: By default the conformer generator will attempt to generate 200 conformers, but this number can be changed by the user. ... Let us change it to 25. >>> conformer_generator.settings.max_conformers 200 >>> conformer_generator.settings.max_conformers = 25.

  3. Utilities — CSD Python API 3.1.0 documentation

    https://downloads.ccdc.cam.ac.uk/documentation/API/descriptive_docs/utilities.html
    28 Mar 2024: It may be populated by adding values:. >>> h.add_values([-1.0 0.01i for i in range(200)]) >>> print(h.frequencies) (10, 10, 10,. ).

  4. Editing molecules — CSD Python API 3.1.0 documentation

    https://downloads.ccdc.cam.ac.uk/documentation/API/descriptive_docs/molecule_editing.html
    28 Mar 2024: 3.669)) >>> a4 = Atom('C', coordinates=(-1.327, -3.345, 3.075)) >>> a5 = Atom('C', coordinates=( 0.200, -3.055, 2.977)) >>> a6 = Atom('C', coordinates=( 0.447, -1.874,

  5. Substructure searching — CSD Python API 3.1.0 documentation

    https://downloads.ccdc.cam.ac.uk/documentation/API/descriptive_docs/substructure_searching.html
    28 Mar 2024: Because this aromatic methoxy substructure is quite common in the CSD, we will limit our maximum number of hits to 200. ... ar_methoxy_hits = ar_methoxy_search.search(max_hit_structures=200, max_hits_per_structure=1) >>> len(ar_methoxy_hits) 200. To get

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