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Quick primer to using the CSD Python API — CSD Python API 3.1.0…
https://downloads.ccdc.cam.ac.uk/documentation/API/descriptive_docs/primer.html28 Mar 2024: 23, 21, 11) ABEBOZ: (0, 1, 2,. , 22, 24, 26) ABEBUF: (0, 1, 2,. , ... 25, 26, 27) ISOHAZ: (0, 1, 4,. , 22, 24, 26) ISOHED: (10, 11, 14,. , -
Working with crystals — CSD Python API 3.1.0 documentation
https://downloads.ccdc.cam.ac.uk/documentation/API/descriptive_docs/crystal.html28 Mar 2024: from ccdc.descriptors import MolecularDescriptors >>> sliced = crystal.slicing(crystal.miller_indices(1, 1, 0).plane) >>> print(len(sliced.components)) 24 >>> sliced = crystal.slicing(crystal.miller_indices(1, 1, 0).plane, -
Disorder in crystal structure — CSD Python API 3.1.0 documentation
https://downloads.ccdc.cam.ac.uk/documentation/API/descriptive_docs/disorder.html28 Mar 2024: groups[1].activate() >>> [assembly.active.id for assembly in cry.disorder.assemblies] [0, 1, 0] >>> round(cry.void_volume(probe_radius=0.6, grid_spacing=0.3), 2) 24.23. ... averaged void volume is 24.04 cubic angstroms. -
Pharmacophore searching — CSD Python API 3.1.0 documentation
https://downloads.ccdc.cam.ac.uk/documentation/API/descriptive_docs/pharmacophore.html28 Mar 2024: have_elements = [] must_not_have_elements = [He (2), Be (4), Ne (10), Al (13), Si (14), Ar (18), Sc (21), Ti (22), V (23), Cr (24), Ga (31), Ge (32), As -
HBond Propensities — CSD Python API 3.1.0 documentation
https://downloads.ccdc.cam.ac.uk/documentation/API/descriptive_docs/hbond_propensities.html28 Mar 2024: hbp.analyse_fitting_data() >>> print(hbp.donors) (HBondDonor(NH1(atom 3 of imidazole_1)) 61 positive 80 negative,) >>> print(hbp.acceptors) (HBondAcceptor(N(atom 1 of ar_N_2)) 24 positive -
Reduced cell searching — CSD Python API 3.1.0 documentation
https://downloads.ccdc.cam.ac.uk/documentation/API/descriptive_docs/reduced_cell_searching.html28 Mar 2024: print(aacmhx10.cell_lengths) CellLengths(a=24.157, b=16.758, c=8.535) >>> print(aacmhx10.cell_angles) CellAngles(alpha=90.0, beta=90.0, gamma=90.0) >>> ... Let us analyse the hits. >>> print(len(hits)) 29 >>> h = hits[0] >>> print(h.identifier) AACMHX10 > -
Utility examples — CSD Python API 3.1.0 documentation
https://downloads.ccdc.cam.ac.uk/documentation/API/cookbook_examples/utility_examples.html28 Mar 2024: 2017-08-24: created by the Cambridge Crystallographic Data Centre # ''' timer.py - an example of using a timer. -
Pharmacophore Examples — CSD Python API 3.1.0 documentation
https://downloads.ccdc.cam.ac.uk/documentation/API/cookbook_examples/pharmacophore_examples.html28 Mar 2024: file.''' html = [ '<HTML>', '<HEAD>', '<STYLE>', 'div.hist { width:24%; display: inline-block; vertical-align: top; overflow: hidden; }', '</STYLE>', '</HEAD>', '<BODY>', '<H1>Amino Acid Halogens</H1>', ] return 'n'.join(html) def -
ccdc.utilities — CSD Python API 3.1.0 documentation
https://downloads.ccdc.cam.ac.uk/documentation/API/_modules/ccdc/utilities.html28 Mar 2024: docs] @staticmethod def format_time(t): '''Formats a time into hours:minutes:seconds.''' t = int(t) hours, mins, secs = t/3600, (t%3600)/60, t % 60 if hours > 24: return ... d:%02d:%02d' % (hours/24, hours%24, mins, secs) return '%d:%02d:%02d' % (hours, -
Transaction Code Balance (UFS) Report
https://www.finance.admin.cam.ac.uk/files/gl_trnscdsbal.pdf28 Mar 2024: Detailed Procedure Transaction Code Balance (UFS) Report. Version 2.1 March-24 Page 1 of 5. ... Version 2.1 March-24 Page 5 of 5. Information on Departmental deposits.
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