Výsledky vyhledávání - CSD Python API*

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

“…Abstract only…”
Získat plný text

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…”
Získat plný text

Using the CSD Python API for interactive analytics and data mining of the Cambridge Structural Database Autor Sanschagrin, Paul

“…Abstract only…”
Získat plný text

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.

“…Abstract only…”
Získat plný text

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

“… Fragment Hotspot Maps builds upon interaction data mined from the CSD (Cambridge Structural Database…”
Zjistit podrobnosti o přístupu

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…”
Zjistit podrobnosti o přístupu

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…”
Získat plný text

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…”
Zjistit podrobnosti o přístupu

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…”
Získat plný text

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…”
Získat plný text

A chiral diamine: practical implications of a three‐stereoisomer cocrystallization Autor Dolinar, Brian S., Samedov, Kerim, Maloney, Andrew G. P., West, Robert, Khrustalev, Victor N., Guzei, Ilia A.

“… This is one of only ten examples of three stereoisomers with two asymmetric atoms cocrystallizing together reported to the Cambridge Structural Database (CSD…”
Získat plný text