Search

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: Over 20 years of seed investing at the University of Cambridge has seen a host of successes including XO1, BlueGnome, Cambridge CMOS Sensors, Lumora, Quethera and VocalIQ.

28 Mar 2024: and 20 students; more interactive than lectures, they typically involve student participation through. ... 20. Plagiarism. Candidates must read and consider fully the University policy on plagiarism.

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: 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)] >>>

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

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: 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 >>>

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: 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).

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.

28 Mar 2024: For each of the 20 most similar cavities the PDB identifiers of the bound ligands are printed. ... pockets. Usage: python cavity_compare_db_screening_ligands.py --query query_cavity --db_path database_file --max_comparisons 20 ''' ########################

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.

28 Mar 2024: and 20 students; more interactive than lectures, they typically involve student participation through. ... 20. Plagiarism. Candidates must read and consider fully the University policy on plagiarism.

28 Mar 2024: else: print(''20, 'TEMP', dtmp, ''20) return dtmp #############################################################################. [docs]class Timer(object): '''Collects timing statistics for the run. Two methods of instrumenting code are available: a

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: 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: Public 1Nuclear workers (under 18 yrs) 20. 3. Rethinking low-level radiation risks Sannah H.P. ... 54,pp. 379–401, 9 2015. [20] National Research Council, Health Risks from Ex-posure to Low Levels of Ionizing Radiation: BEIRVII Phase 2.

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: freq); # if ($rel_freq > 0.4) { # if (($std_dev/$rel_freq) < 0.20) { # $rel_freq = "$rel_freq ($std_dev)"; # } else { $rel_freq = $space; } # } else { # if ($std_dev < 0.3) { # $rel_freq = "