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11 - 20 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. 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: 20, inclusion='AnyAtomIncluded') >>> print(len(sliced.components)) 84 >>> sliced = crystal.slicing(MolecularDescriptors.atom_plane(crystal.molecule.heavy_atoms)) >>> print(len(sliced.components)) 20.

  3. Docking API — CSD Python API 3.1.0 documentation

    https://downloads.ccdc.cam.ac.uk/documentation/API/modules/docking_api.html
    28 Mar 2024: rotamer = Docker.Settings.Rotamer(3) rotamer.energy = 10 rotamer.chi1 = (-60,) rotamer.chi2 = (-75, 10) rotamer.chi3 = (-90, 10, 20) assert(rotamer.chi1.angle, -60) assert(rotamer.chi2.min_delta, 10) ... assert(rotamer.chi3.max_delta, 20).

  4. Similarity measures

    https://downloads.ccdc.cam.ac.uk/documentation/API/_downloads/aea63b1b70373abecd901f7a4b07088c/packing_similarity.html
    28 Mar 2024: H. O. O. -. 0.83. 0.20 (2). 0.89. OQURAU. Generated with Qt.

  5. CSD Landscape Generator — CSD Python API 3.1.0 documentation

    https://downloads.ccdc.cam.ac.uk/documentation/API/descriptive_docs/csp/csd_landscape_generator.html
    28 Mar 2024: paracetamol_hydrate = csd.molecule('HUMJEE') >>> landscape = list(landscape_generator.generate(paracetamol_hydrate)) >>> print([len(m.atoms) for m in landscape[0].molecule.components]) [3, 20].

  6. Particle — CSD Python API 3.1.0 documentation

    https://downloads.ccdc.cam.ac.uk/documentation/API/descriptive_docs/particle.html
    28 Mar 2024: Bryant, A. G. P. Maloney, R. A. Sykes, CrystEngComm, 2018,20, 2698-2704, DOI: 10.1039/C8CE00454D.

  7. Molecular geometry analysis — CSD Python API 3.1.0 documentation

    https://downloads.ccdc.cam.ac.uk/documentation/API/descriptive_docs/molecular_geometry_analysis.html
    28 Mar 2024: t_c32.histogram() (0, 1, 0,. , 20, 25, 39). The individual CSD structures used in the analysis can be retrieved using the hit function. >>>

  8. Pharmacophore searching — CSD Python API 3.1.0 documentation

    https://downloads.ccdc.cam.ac.uk/documentation/API/descriptive_docs/pharmacophore.html
    28 Mar 2024: settings = Pharmacophore.Search.Settings() >>> settings.max_hit_structures = 20 >>> settings.max_hits_per_structure = 1 >>> settings.max_hit_rmsd = 1.0 >>> searcher = Pharmacophore.Search(settings). ... database=feature_db) >>> print(len(hits)) 20 >>>

  9. 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: that the angle between the planes defined above should be between 0 and 20 degrees:. >>> ... After 20 seconds the search will be terminated, and we can inspect the hits:. >>>

  10. Interaction Maps — CSD Python API 3.1.0 documentation

    https://downloads.ccdc.cam.ac.uk/documentation/API/descriptive_docs/interaction_map_analysis.html
    28 Mar 2024: 0.20 polar_shell_correction: 0.50 apolar_shell_correction: 0.00.

  11. Crystal examples — CSD Python API 3.1.0 documentation

    https://downloads.ccdc.cam.ac.uk/documentation/API/cookbook_examples/crystal_examples.html
    28 Mar 2024: up Axes fig = plt.figure(figsize=(10., 10.)) # 3D graph instance ax = fig.add_subplot(111, projection='3d') # 3D Axes ax.set_xlim3d(-20, 20) ax.set_ylim3d(-20, 20) ... set_zlim3d(-20, 20) ax.set_xlabel('X axis') ax.set_ylabel('Y axis') ax.set_zlabel('Z

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