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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: 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: 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: 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 = "

28 Mar 2024: docs] def slicing(self, 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: 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: 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,