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Conformer generation and molecular minimisation — CSD Python API…
https://downloads.ccdc.cam.ac.uk/documentation/API/descriptive_docs/conformer.html28 Mar 2024: By default the conformer generator will attempt to generate 200 conformers, but this number can be changed by the user. ... Let us change it to 25. >>> conformer_generator.settings.max_conformers 200 >>> conformer_generator.settings.max_conformers = 25. -
Editing molecules — CSD Python API 3.1.0 documentation
https://downloads.ccdc.cam.ac.uk/documentation/API/descriptive_docs/molecule_editing.html28 Mar 2024: 3.669)) >>> a4 = Atom('C', coordinates=(-1.327, -3.345, 3.075)) >>> a5 = Atom('C', coordinates=( 0.200, -3.055, 2.977)) >>> a6 = Atom('C', coordinates=( 0.447, -1.874, -
Substructure searching — CSD Python API 3.1.0 documentation
https://downloads.ccdc.cam.ac.uk/documentation/API/descriptive_docs/substructure_searching.html28 Mar 2024: Because this aromatic methoxy substructure is quite common in the CSD, we will limit our maximum number of hits to 200. ... ar_methoxy_hits = ar_methoxy_search.search(max_hit_structures=200, max_hits_per_structure=1) >>> len(ar_methoxy_hits) 200. To get -
Utilities — CSD Python API 3.1.0 documentation
https://downloads.ccdc.cam.ac.uk/documentation/API/descriptive_docs/utilities.html28 Mar 2024: It may be populated by adding values:. >>> h.add_values([-1.0 0.01i for i in range(200)]) >>> print(h.frequencies) (10, 10, 10,. ). -
Release notes — CSD Python API 3.1.0 documentation
https://downloads.ccdc.cam.ac.uk/documentation/API/release_notes.html28 Mar 2024: See Grids for details. the SQLite file distributed for use by the API contains over 200,000 entries that have anisotropic displacement parameters (ADPs), and nearly 2,000 further entries with -
Network Ranking With Bethe Pseudomarginals Kui TangColumbia…
https://mlg.eng.cam.ac.uk/adrian/2013_NeurIPS_DiscML_Network.pdf21 Mar 2024: We drew independent nodescores from a mixture of Gaussians and a scale free network (100 nodes, 200 edges) from the Barabsi-Albertmodel [12]. -
Beyond Distributive Fairness in Algorithmic Decision Making: Feature…
https://mlg.eng.cam.ac.uk/adrian/AAAI18-BeyondDistributiveFairness.pdf21 Mar 2024: For a given dataset, we gather responses to the abovequestions from 200 different AMT workers (that is, each fea-ture is judged by 200 different workers). -
Understanding the Bethe Approximation: When and How can it ...
https://mlg.eng.cam.ac.uk/adrian/abc.pdf21 Mar 2024: Understanding the Bethe Approximation: When and How can it go Wrong? Adrian WellerColumbia UniversityNew York NY 10027. adrian@cs.columbia.edu. Kui TangColumbia UniversityNew York NY 10027. kt2384@cs.columbia.edu. David SontagNew York UniversityNew -
2018 Formatting Instructions for Authors Using LaTeX
https://mlg.eng.cam.ac.uk/adrian/AIES18-crowd_signals.pdf21 Mar 2024: Weuse this set of 200 labeled tweets as our ground truth dataset. -
Now You See Me (CME): Concept-based Model Extraction
https://mlg.eng.cam.ac.uk/adrian/AIMLAI20-CME.pdf21 Mar 2024: This dataset consists of 11,788 im-ages of 200 bird species with every image annotatedusing 312 binary concept labels (e.g. ... 28] C. Wah, S. Branson, P. Welinder, P. Perona, S. Be-longie, The caltech-ucsd birds-200-2011 dataset(2011).
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