Výsledky vyhledávání - "CSD Python API"

Temperature validation using the CSD Python API Autor Johnston, Dean, Sarjeant, Amy, Wiggin, Seth

“…Abstract only…”
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Using the CSD Python API for interactive analytics and data mining of the Cambridge Structural Database Autor Sanschagrin, Paul

“…Abstract only…”
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Harnessing the power of the Cambridge Structural Database in your own way: the CSD Python API Autor Maloney, Andrew G. P., Wiggin, Seth B., Sanschagrin, Paul C.

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What has scripting ever done for us? The CSD Python application programming interface (API) Autor Sykes, Richard A., Johnson, Natalie T., Kingsbury, Christopher J., Harter, Jürgen, Maloney, Andrew G. P., Sugden, Isaac J., Ward, Suzanna C., Bruno, Ian J., Adcock, Stewart A., Wood, Peter A., McCabe, Patrick, Moldovan, Alexandru A., Atkinson, Francis, Giangreco, Ilenia, Cole, Jason C.

“…Since its first release in 2016, the Cambridge Structural Database Python application programming interface (CSD Python API…”
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Behavior of Occupied and Void Space in Molecular Crystal Structures at High Pressure Autor Wilson, Cameron J G, Cervenka, Tomas, Wood, Peter A, Parsons, Simon

“…We report a Monte Carlo algorithm for calculation of occupied ("network") and unoccupied ("void") space in crystal structures. The variation of the volumes of…”
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The CSD Drug Subset: The Changing Chemistry and Crystallography of Small Molecule Pharmaceuticals Autor Bryant, Mathew J, Black, Simon N, Blade, Helen, Docherty, Robert, Maloney, Andrew G P, Taylor, Stefan C

“… By making use of InChI matching, a CSD Python API workflow to link CSD entries to the online database…”
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MrPIXEL: automated execution of Pixel calculations via the Mercury interface Autor Reeves, Matthew G., Wood, Peter A., Parsons, Simon

“…The interpretation of crystal structures in terms of intermolecular interaction energies enables phase stability and polymorphism to be rationalized in terms…”
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A survey of thermal expansion coefficients for organic molecular crystals in the Cambridge Structural Database Autor Bond, Andrew D.

“… The CSD Python API is used to extract 6201 crystal structures determined close to room temperature and at least one lower temperature down to 90 K…”
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Automated oxidation‐state assignment for metal sites in coordination complexes in the Cambridge Structural Database Autor Reeves, Matthew G., Wood, Peter A., Parsons, Simon

“…‐state assignment in transition‐metal coordination complexes via CSD Python API (application programming interface…”
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Hotspots API: A Python Package for the Detection of Small Molecule Binding Hotspots and Application to Structure-Based Drug Design Autor Curran, Peter R, Radoux, Chris J, Smilova, Mihaela D, Sykes, Richard A, Higueruelo, Alicia P, Bradley, Anthony R, Marsden, Brian D, Spring, David R, Blundell, Tom L, Leach, Andrew R, Pitt, William R, Cole, Jason C

“…Methods that survey protein surfaces for binding hotspots can help to evaluate target tractability and guide exploration of potential ligand binding regions…”
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