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1 - 10 of 35 search results for TALK:PC53 20 where 0 match all words and 35 match some words.

  1. Results that match 1 of 2 words

  2. Similarity measures

    https://downloads.ccdc.cam.ac.uk/documentation/API/_downloads/aea63b1b70373abecd901f7a4b07088c/packing_similarity.html
    28 Mar 2024: H. O. O. -. 0.83. 0.20 (2). 0.89. OQURAU. Generated with Qt.

  3. ccdc.cavity — CSD Python API 3.1.0 documentation

    https://downloads.ccdc.cam.ac.uk/documentation/API/_modules/ccdc/cavity.html
    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,

  4. ccdc.crystal — CSD Python API 3.1.0 documentation

    https://downloads.ccdc.cam.ac.uk/documentation/API/_modules/ccdc/crystal.html
    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.

  5. ccdc.docking — CSD Python API 3.1.0 documentation

    https://downloads.ccdc.cam.ac.uk/documentation/API/_modules/ccdc/docking.html
    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,

  6. ccdc.interaction — CSD Python API 3.1.0 documentation

    https://downloads.ccdc.cam.ac.uk/documentation/API/_modules/ccdc/interaction.html
    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 = "

  7. ccdc.utilities — CSD Python API 3.1.0 documentation

    https://downloads.ccdc.cam.ac.uk/documentation/API/_modules/ccdc/utilities.html
    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

  8. Cavity examples — CSD Python API 3.1.0 documentation

    https://downloads.ccdc.cam.ac.uk/documentation/API/cookbook_examples/cavity_examples.html
    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 ''' ########################

  9. Crystal examples — CSD Python API 3.1.0 documentation

    https://downloads.ccdc.cam.ac.uk/documentation/API/cookbook_examples/crystal_examples.html
    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

  10. Utility examples — CSD Python API 3.1.0 documentation

    https://downloads.ccdc.cam.ac.uk/documentation/API/cookbook_examples/utility_examples.html
    28 Mar 2024: 0:02:04 (expected 3:50:00) 13323 found so far 9000 ( 1%). 0:02:20 (expected 3:49:27) 15037 found so far 10000 ( 1%).

  11. Working with cavities — CSD Python API 3.1.0 documentation

    https://downloads.ccdc.cam.ac.uk/documentation/API/descriptive_docs/cavities.html
    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 >>>

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