Suchergebnisse - CSD Python API

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

Autoren: Richard A. Sykes Natalie T. Johnson Christopher J. Kingsbury et al.

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

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

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

Autoren: Sykes, Richard A. Johnson, Natalie T. Kingsbury, Christopher J. et al.

Quelle: Journal of Applied Crystallography; Aug2024, Vol. 57 Issue 4, p1235-1250, 16p

Schlagwörter: DRUG discovery, DATABASES, DRUG development, PYTHON programming language, SERVER farms (Computer network management)

Temperature validation using the CSD Python API

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

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

Schlagwörter: 01 natural sciences, 0104 chemical sciences

Zugangs-URL: 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

Autoren: Paul C. Sanschagrin

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

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

Zugangs-URL: 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

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

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

Schlagwörter: 01 natural sciences, 0104 chemical sciences

Zugangs-URL: 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

Autoren: Curran, PR Radoux, CJ Smilova, MD et al.

Weitere Verfasser: Curran, PR Radoux, CJ Smilova, MD et al.

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

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

Dateibeschreibung: application/pdf

Zugangs-URL: 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.

Autoren: Curran, Peter R Radoux, Chris J Smilova, Mihaela D et al.

Index Begriffe: 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

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

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

Quelle: Acta Crystallogr B Struct Sci Cryst Eng Mater

Schlagwörter: 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

Dateibeschreibung: text/xml; application/pdf

Zugangs-URL: 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

Organic solvates in the Cambridge Structural Database.

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

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

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

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

Autoren: Mönke, Gregor Schäfer, Tim Parto-Dezfouli, Mohsen et al.

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

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

A to Z of polymorphs related by proton transfer.

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

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

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

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

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

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

Automated oxidation‐state assignment for metal sites in coordination complexes in the Cambridge Structural Database.

Autoren: Reeves, Matthew G. Wood, Peter A. Parsons, Simon

Quelle: Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials; Dec2019, Vol. 75 Issue 6, p1096-1105, 10p

Schlagwörter: OXIDATION states, DATABASES, METALS, COORDINATE covalent bond, METALS testing

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

Autoren: Ross, Steven A. Ward, Adam Basford, Patricia et al.

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

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

Autoren: Bryant, Mathew J. Black, Simon N. Blade, Helen et al.

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

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

Firma/Körperschaft: ASTRAZENECA PLC AZN, PFIZER Inc. 001326495 PFE

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

Autoren: Tetteh, Samuel

Quelle: 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

Autoren: Bond, Andrew D.

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

Dateibeschreibung: text/xml; application/pdf

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

Verfügbarkeit: 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

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

Weitere Verfasser: Reeves, Matthew George Parsons, Simon Brechin, Euan

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

Zugangs-URL: https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.828927

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

Autoren: Ponte-Isminio, Julissa Karol Huerta-Macedo, Gerardo Josue Castañeda, Pedro et al.

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

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

Autoren: Sk, Saddam Islam, Hafijul Abraham, B. Moses et al.

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

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