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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. >>> -
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]. -
Docking and scoring — CSD Python API 3.1.0 documentation
https://downloads.ccdc.cam.ac.uk/documentation/API/descriptive_docs/docking.html28 Mar 2024: rotamer = settings.Rotamer(phe3946_rotamer_library.number_of_torsions) >>> rotamer.chi1 = (-76,10,20) >>> rotamer.chi2 = (150,10) >>> rotamer.energy = 5 >>> phe3946_rotamer_library.add_rotamer(rotamer). -
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. -
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.
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