Výsledky vyhledávání - CSD Python API*

What has scripting ever done for us? The CSD Python application programming interface (API)

Autoři: Richard A. Sykes Natalie T. Johnson Christopher J. Kingsbury a další

Zdroj: Journal of Applied Crystallography. 57:1235-1250

Témata: 0301 basic medicine, 0303 health sciences, 03 medical and health sciences

Temperature validation using the CSD Python API

Autoři: Amy A. Sarjeant Seth B. Wiggin Dean Johnston

Zdroj: Acta Crystallographica Section A Foundations and Advances. 74:a398-a398

Témata: 01 natural sciences, 0104 chemical sciences

Přístupová URL adresa: http://journals.iucr.org/a/issues/2018/a1/00/a56947/a56947.pdf
http://journals.iucr.org/a/issues/2018/a1/00/a56947/a56947.pdf
https://journals.iucr.org/a/issues/2018/a1/00/a56947/a56947.pdf

Using the CSD Python API for interactive analytics and data mining of the Cambridge Structural Database

Autoři: Paul C. Sanschagrin

Zdroj: Acta Crystallographica Section A Foundations and Advances. 73:a67-a67

Témata: 02 engineering and technology, 0210 nano-technology, 01 natural sciences, 0104 chemical sciences

Přístupová URL adresa: http://journals.iucr.org/a/issues/2017/a1/00/a54716/a54716.pdf
https://journals.iucr.org/a/issues/2017/a1/00/a54716/a54716.pdf

Harnessing the power of the Cambridge Structural Database in your own way: the CSD Python API

Autoři: Seth B. Wiggin Andrew G. P. Maloney Paul C. Sanschagrin

Zdroj: Acta Crystallographica Section A Foundations and Advances. 72:s165-s165

Témata: 01 natural sciences, 0104 chemical sciences

Přístupová URL adresa: http://journals.iucr.org/a/issues/2016/a1/00/a54246/a54246.pdf
https://journals.iucr.org/a/issues/2016/a1/00/a54246/a54246.pdf

Hotspots API: A Python Package for the Detection of Small Molecule Binding Hotspots and Application to Structure-Based Drug Design

Autoři: Curran, PR Radoux, CJ Smilova, MD a další

Přispěvatelé: Curran, PR Radoux, CJ Smilova, MD a další

Zdroj: Journal of Chemical Information and Modeling. 60:1911-1916

Témata: Molecular Docking Simulation, 0301 basic medicine, 0303 health sciences, 03 medical and health sciences, Databases, Factual, Drug Design, Proteins, Software

Popis souboru: application/pdf

Přístupová URL adresa: https://ora.ox.ac.uk/objects/uuid:ec1d8d09-1f9f-4b77-99e6-5ae3aeb5f7e0/download_file?safe_filename=CurranetalAAM2020.pdf&file_format=pdf&type_of_work=Journal+article
https://pubmed.ncbi.nlm.nih.gov/32207937
https://www.ncbi.nlm.nih.gov/pubmed/32207937
https://pubs.acs.org/doi/10.1021/acs.jcim.9b00996
https://europepmc.org/article/MED/32207937
https://pubs.acs.org/doi/full/10.1021/acs.jcim.9b00996
https://pubmed.ncbi.nlm.nih.gov/32207937/
https://dblp.uni-trier.de/db/journals/jcisd/jcisd60.html#CurranRSSHBMSBL20

Hotspots API: A Python Package for the Detection of Small Molecule Binding Hotspots and Application to Structure-Based Drug Design.

Autoři: Curran, Peter R Radoux, Chris J Smilova, Mihaela D a další

Témata: Databases, Factual, Drug Design, Molecular Docking Simulation, Proteins, Software, Article

URL: https://www.repository.cam.ac.uk/handle/1810/304045

A survey of thermal expansion coefficients for organic molecular crystals in the Cambridge Structural Database

Autoři: Bond, Andrew D DSpace at Cambridge pro (8.1)

Přispěvatelé: Bond, Andrew D DSpace at Cambridge pro (8.1)

Zdroj: Acta Crystallogr B Struct Sci Cryst Eng Mater

Témata: Python Api, python API, research papers, Thermal Expansion, molecular crystals, Molecular Crystals, Cambridge Structural Database, Research Papers, 01 natural sciences, thermal expansion, 0104 chemical sciences

Popis souboru: text/xml; application/pdf

Přístupová URL adresa: https://journals.iucr.org/b/issues/2021/03/00/rm5048/rm5048.pdf
https://pubmed.ncbi.nlm.nih.gov/34096517
https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8182801
https://onlinelibrary.wiley.com/doi/full/10.1107/S2052520621003309
https://journals.iucr.org/b/issues/2021/03/00/rm5048/index.html
https://scripts.iucr.org/cgi-bin/paper?rm5048
https://europepmc.org/article/MED/34096517
https://journals.iucr.org/b/issues/2021/03/00/rm5048/rm5048.pdf
https://www.repository.cam.ac.uk/handle/1810/322607
https://doi.org/10.1107/s2052520621003309
https://doi.org/10.17863/cam.70063
https://www.repository.cam.ac.uk/handle/1810/325482
https://doi.org/10.1107/s2052520621003309
https://doi.org/10.17863/cam.72939
https://www.repository.cam.ac.uk/handle/1810/323020
https://doi.org/10.1107/s2052520621003309
https://doi.org/10.17863/cam.70475

Systems Neuroscience Computing in Python (SyNCoPy): a python package for large-scale analysis of electrophysiological data.

Autoři: Mönke, Gregor Schäfer, Tim Parto-Dezfouli, Mohsen a další

Zdroj: Frontiers in Neuroinformatics; 2024, p1-8, 8p

Témata: COMPUTER systems, SIGNAL processing, POWER spectra, COHERENCE (Physics), PARALLEL processing

Management tools for genetic diversity in an isolated population of the honeybee (Apis mellifera) in New Zealand.

Autoři: Petersen, Gertje E. L. Fennessy, Peter F. Dearden, Peter K.

Zdroj: Animal Production Science. Oct2021, Vol. 61 Issue 17/18, p1856-1862. 7p.

A Real-Time End-to-End Framework with a Stacked Model Using Ultrasound Video for Cardiac Septal Defect Decision-Making.

Autoři: Nurmani, Siti Nova, Ria Sapitri, Ade Iriani a další

Zdroj: Journal of Imaging; Nov2024, Vol. 10 Issue 11, p280, 20p

A quality by design strategy for cocrystal design based on novel computational and experimental screening strategies: part A.

Autoři: Ross, Steven A. Ward, Adam Basford, Patricia a další

Zdroj: Drug Delivery & Translational Research; Jul2025, Vol. 15 Issue 7, p2448-2466, 19p

Organic solvates in the Cambridge Structural Database.

Autoři: Werner, Jen E. Swift, Jennifer A.

Zdroj: CrystEngComm. 2/21/2021, Vol. 23 Issue 7, p1555-1565. 11p.

Témata: *DATABASES, *APPLICATION program interfaces, *PYTHON programming language, *TIME measurements, *SOLVENTS

The CSD Drug Subset: The Changing Chemistry and Crystallography of Small Molecule Pharmaceuticals.

Autoři: Bryant, Mathew J. Black, Simon N. Blade, Helen a další

Zdroj: Journal of Pharmaceutical Sciences. May2019, Vol. 108 Issue 5, p1655-1662. 8p.

Témata: *SMALL molecules, *CRYSTALLOGRAPHY, *CRYSTAL structure, *CHEMISTRY, *ONLINE databases, *DRUG analysis

Korporace: ASTRAZENECA PLC AZN, PFIZER Inc. 001326495 PFE

The Cambridge structural database (CSD): important resources for teaching concepts in structural chemistry and intermolecular interactions.

Autoři: Tetteh, Samuel

Zdroj: Physical Sciences Reviews; Feb2024, Vol. 9 Issue 2, p861-873, 13p

A survey of thermal expansion coefficients for organic molecular crystals in the Cambridge Structural Database

Autoři: Bond, Andrew D.

Témata: research papers, thermal expansion, molecular crystals, Cambridge Structural Database, python API

Popis souboru: text/xml; application/pdf

Relation: https://www.repository.cam.ac.uk/handle/1810/322607

Dostupnost: https://www.repository.cam.ac.uk/handle/1810/322607
https://doi.org/10.17863/CAM.70063

Interpretation of the crystal structures of transition metal compounds and complexes

Autoři: Reeves, Matthew George Parsons, Simon Brechin, Euan

Přispěvatelé: Reeves, Matthew George Parsons, Simon Brechin, Euan

Témata: Cambridge Structural Database, transition metal structures, automated computational methods, calculation of intermolecular interaction energies

Přístupová URL adresa: https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.828927

A to Z of polymorphs related by proton transfer.

Autoři: Woods-Ryan, Amy Doherty, Cheryl L. Cruz-Cabeza, Aurora J.

Zdroj: CrystEngComm. 5/21/2023, Vol. 25 Issue 19, p2845-2858. 14p.

Témata: *PHARMACY databases, *PROTONS, *ZWITTERIONS, *DATABASES, *CRYSTAL structure, *DATA mining, *INTRAMOLECULAR proton transfer reactions, *MASS transfer

Web Application Based on Artificial Intelligence for the Control of Healthy Habits in People with Unbalanced Diet in Lima.

Autoři: Ponte-Isminio, Julissa Karol Huerta-Macedo, Gerardo Josue Castañeda, Pedro a další

Zdroj: International Journal of Online & Biomedical Engineering; 2025, Vol. 21 Issue 12, p121-141, 21p

Butterfly Effect in Cytarabine: Combined NMR-NQR Experiment, Solid-State Computational Modeling, Quantitative Structure-Property Relationships and Molecular Docking Study.

Autoři: Latosińska, Jolanta Natalia Latosińska, Magdalena Seliger, Janez a další

Zdroj: Pharmaceuticals (14248247); Apr2024, Vol. 17 Issue 4, p445, 42p

Témata: MOLECULAR docking, ATOMS in molecules theory, CYTARABINE, STANDARD deviations, ISOMERS

Defects in MOFs for Photocatalytic Water Reduction to Hydrogen Generation: From Fundamental Understanding to State‐of‐Art Materials.

Autoři: Sk, Saddam Islam, Hafijul Abraham, B. Moses a další

Zdroj: Small Methods; 7/19/2025, Vol. 9 Issue 7, p1-39, 39p

Témata: METAL oxide semiconductors, CATALYTIC activity, PHOTOREDUCTION, INTERSTITIAL hydrogen generation, MACHINE learning