Learning Resources

Workshop material

W1: Crystallography and Physical Property Prediction (PDF)

This workshop explores crystallography and predicting NMR spectra using:

  • ACD/I-Lab
  • Cambridge Structural Database (CSD)
  • Inorganic Crystal Structure Database (ICSD)

Download the PDF of the workshop material here.

W2: Properties and Reactions of Organic Systems (PDF)

This workshop investigates the properties and reactions of organic systems with:

  • Chemicalize
  • ChemSpider
  • SPRESIweb

Download the PDF of the workshop material here.

Factsheets

ACD/I-Lab (PDF)

Available Chemicals Directory (PDF)

Cambridge Structural Database (CSD) (PDF)

Chemicalize (PDF)

DETHERM (PDF)

Inorganic Crystal Structure Database (ICSD) (PDF)

SPRESIweb (PDF)

Videos

ACD/I-Lab

Webinar outlining ACD/I-Lab, an online structure-based prediction engine and database of physicochemical properties and spectral information.

ACD/I-Lab

Additional, more in depth tutorials are available: "Names from structures", "NMR spectra prediction and databases" and "Physicochemical property prediction" tutorial

Chemicalize

This webinar introduces Chemicalize, a public web resource developed by ChemAxon which uses ChemAxon's Name to Structure parsing to identify chemical structures on webpages and other text. Structure based predictions and a substructure/similarity search interface are also provided.

Chemicalize

Cambridge Structural Database (CSD)

Video showing how to use ConQuest and Mercury to navigate the Cambridge Structural Database (CSD). Other videos regarding the CSD, including introductions to IsoStar and WebCSD, can be found here on the CCDC YouTube channel.

CSD

SPRESIweb

Webinar outlining SPRESIweb, on online interface to the SPRESI database, which allows the user to search 5.52 million molecules and 4.26 million reactions, extracted from 675,000 references and 164,000 patents.

SPRESIweb