Search
Search Funnelback University
- Refined by:
- Date: Past week
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.
Results that match 1 of 2 words
-
Working with crystals — CSD Python API 3.1.0 documentation
https://downloads.ccdc.cam.ac.uk/documentation/API/descriptive_docs/crystal.html28 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. -
Docking API — CSD Python API 3.1.0 documentation
https://downloads.ccdc.cam.ac.uk/documentation/API/modules/docking_api.html28 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). -
Similarity measures
https://downloads.ccdc.cam.ac.uk/documentation/API/_downloads/aea63b1b70373abecd901f7a4b07088c/packing_similarity.html28 Mar 2024: H. O. O. -. 0.83. 0.20 (2). 0.89. OQURAU. Generated with Qt. -
CSD Landscape Generator — CSD Python API 3.1.0 documentation
https://downloads.ccdc.cam.ac.uk/documentation/API/descriptive_docs/csp/csd_landscape_generator.html28 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]. -
Particle — CSD Python API 3.1.0 documentation
https://downloads.ccdc.cam.ac.uk/documentation/API/descriptive_docs/particle.html28 Mar 2024: Bryant, A. G. P. Maloney, R. A. Sykes, CrystEngComm, 2018,20, 2698-2704, DOI: 10.1039/C8CE00454D. -
Molecular geometry analysis — CSD Python API 3.1.0 documentation
https://downloads.ccdc.cam.ac.uk/documentation/API/descriptive_docs/molecular_geometry_analysis.html28 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. >>> -
Pharmacophore searching — CSD Python API 3.1.0 documentation
https://downloads.ccdc.cam.ac.uk/documentation/API/descriptive_docs/pharmacophore.html28 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 >>> -
Substructure searching — CSD Python API 3.1.0 documentation
https://downloads.ccdc.cam.ac.uk/documentation/API/descriptive_docs/substructure_searching.html28 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:. >>> -
Interaction Maps — CSD Python API 3.1.0 documentation
https://downloads.ccdc.cam.ac.uk/documentation/API/descriptive_docs/interaction_map_analysis.html28 Mar 2024: 0.20 polar_shell_correction: 0.50 apolar_shell_correction: 0.00. -
Crystal examples — CSD Python API 3.1.0 documentation
https://downloads.ccdc.cam.ac.uk/documentation/API/cookbook_examples/crystal_examples.html28 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
Search history
Recently clicked results
Recently clicked results
Your click history is empty.
Recent searches
Recent searches
Your search history is empty.