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1 - 10 of 27 search results for TALK:PC53 20 |u:downloads.ccdc.cam.ac.uk where 0 match all words and 27 match some words.

  1. Results that match 1 of 2 words

  2. Analysing molecular interactions preferences — CSD Python API 3.1.0…

    https://downloads.ccdc.cam.ac.uk/documentation/API/descriptive_docs/interaction.html
    28 Mar 2024: Distance 0.45 contacts 23 Distance 0.46 contacts 22 Distance 0.47 contacts 20 Distance 0.48 contacts 25 Distance 0.49 contacts 11. ... print(hit.match_atoms()) [Atom(C1), Atom(C3), Atom(C2), Atom(C9), Atom(C8), Atom(O3), Atom(O4)] >>>

  3. Predicted Properties — CSD Python API 3.1.0 documentation

    https://downloads.ccdc.cam.ac.uk/documentation/API/descriptive_docs/predicted_properties.html
    28 Mar 2024: import ccdc >>> Entries = ccdc.io.EntryReader("semiconductors.sqlite") >>> print("%-20s%-20s" % ("Entry","Transfer_integral")) >>> for i, Entry in enumerate(Entries): >>> d = Entry.predicted_properties.semiconductor_properties >>> print("%-20s%

  4. Utilities — CSD Python API 3.1.0 documentation

    https://downloads.ccdc.cam.ac.uk/documentation/API/descriptive_docs/utilities.html
    28 Mar 2024: 1.0, End: 1.0, NBins: 20, Bin width: 0.1. ... at_point(mol.atom('C10').coordinates) >>> print(round(v, 2)) 2.64 >>> v = grid.value(20, 25, 10) >>> print(round(v, 2)) 0.66.

  5. Crystal API — CSD Python API 3.1.0 documentation

    https://downloads.ccdc.cam.ac.uk/documentation/API/modules/crystal_api.html
    28 Mar 2024: slicing(plane, thickness=10.0, width=20.0, displacement=0.0, inclusion='CentroidIncluded')The molecules of the crystal subtended by slicing along a plane.

  6. Installation notes — CSD Python API 3.1.0 documentation

    https://downloads.ccdc.cam.ac.uk/documentation/API/installation_notes.html
    28 Mar 2024: CentOS Stream 8. Ubuntu LTS 20 and 22. We do not support Wayland as a display server protocol (see known issues).

  7. Working with Crystal Structure Predictions — CSD Python API 3.1.0…

    https://downloads.ccdc.cam.ac.uk/documentation/API/descriptive_docs/csp/prediction.html
    28 Mar 2024: of matching clusters of 20 molecules per chemically different component.

  8. Text-numeric searching — CSD Python API 3.1.0 documentation

    https://downloads.ccdc.cam.ac.uk/documentation/API/descriptive_docs/text_numeric_searching.html
    28 Mar 2024: query.clear() >>> query.add_compound_name('acetylcholine') >>> print(len(query.search())) 20. When using the ‘exact’ mode we get two fewer hits. >>>

  9. Working with cavities — CSD Python API 3.1.0 documentation

    https://downloads.ccdc.cam.ac.uk/documentation/API/descriptive_docs/cavities.html
    28 Mar 2024: print(len(fxa_cavities[0].features)) 50 >>> print(fxa_cavities[0].features) (Feature(acceptor at Coordinates(x=30.506, y=20.947, z=20.879)),. It is possible to find out ... f = fxa_cavities[0].features[0] >>> print(f.type) acceptor >>>

  10. 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: 3.82 | 949 | aromatic-aliphatic amide [2, 6, 1, 8, 18, 7, 20, 14] | any OH [19, 13] 3.00 | 112 | aromatic-aliphatic amide [2, 6, 1, 8, 18, 7, 20, ... amide N-H [8, 1, 7, 20, 18, 14] 2.41 | 1810 | aromatic-aliphatic amide [2, 6, 1, 8, 18, 7, 20, 14] | any

  11. Utility examples — CSD Python API 3.1.0 documentation

    https://downloads.ccdc.cam.ac.uk/documentation/API/cookbook_examples/utility_examples.html
    28 Mar 2024: 0:02:04 (expected 3:50:00) 13323 found so far 9000 ( 1%). 0:02:20 (expected 3:49:27) 15037 found so far 10000 ( 1%).

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