Search

28 Mar 2024: 0.20 polar_shell_correction: 0.50 apolar_shell_correction: 0.00.

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

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.

28 Mar 2024: 16, TRP=17, TYR=18, VAL=19, UNK=20, ASX=21, GLX=22, NAD=23, NAP=24, FMN=25, MTX=26, HEM=27, ATP=28, COA=29, C=30, A=31,

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 >>>

28 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).

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:. >>>

28 Mar 2024: 18/19. 22 (£3.5M). 0. 23. £46M. 19/20. 15. 2. 7 (£2.6M). ... £56.1M. 20/21. 3 (£44.4M). 1. 35. £59.8M. 21/22. 4 (£0.2M). 0.

28 Mar 2024: Navigation. ». Source code for ccdc.docking. # coding=utf8 # # This code is Copyright (C) 2015 The Cambridge Crystallographic Data Centre # (CCDC) of 12 Union Road, Cambridge CB2 1EZ, UK and a proprietary work of CCDC. # This code may not be used,

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].