Published December 14, 2022 | Version v1
Presentation Open

FAIRChemistry _ Webinar 03_"What is a chemical? User Perspectives on Digital Machine-Readable Depictions"

  • 1. University of North Florida: Jacksonville, FL, US
  • 2. The Cambridge Crystallographic Data Centre (CCDC)
  • 3. Cornell University, NY, US
  • 4. IUPAC

Description

This is the third webinar of the “What is a Chemical webinar series 2022” organized by the IUPAC WorldFAIR Chemistry project on December 08, 2022. In this webinar, guest speakers were hosted to deliver flash presentation. The talks covered various digital chemical depictions. They were followed by a panel discussion. The agenda is attached.

Moderator:

  • Ian Bruno, IUPAC CPCDS and CCDC

Speakers and Presentations:

 

1

Greg Landrum

ETH Zürich, Switzerland

What is InChI?

A user’s perspective on identifiers and representations

glandrum@ethz.ch

2

Dana Vanderwall

IUPAC Subcommittee on HELM, USA

HELM: Hierarchical Editing Language for Macromolecules

devanderwall@gmail.com

3

Jonathan Goodman

University of Cambridge, UK

What is a chemical? Graphical Representation

jmg11@cam.ac.uk

4

Michelle Rogers

Cargill, USA

Systematic Nomenclature

michelle.m.rogers@gmail.com

5

Vincent Scalfani

The University of Alabama, USA

What are SMILES?

vfscalfani@ua.edu

Flyer:

Available here 

Recording:

Available here

Description: 

Globally active chemistry and related sciences research will be supported by increased reporting of machine-readable chemical data. Following the conversation started in the previous “What is the chemical? webinars, in this webinar we will focus on some of the existing notations for single molecular entities: InChI, HELM, SMILES, graphical representation, and systematic nomenclature. Our guest speakers will discuss the user/developer perspective of working with these tools, challenges, expansion to cover chemistry needs, and how could they be complementary to each other to meet chemistry data and cheminformatics needs?

This webinar was organized by the *IUPAC **WorldFAIR-Chemistry project, an EU funded program, aiming to align standards development and implementation with the FAIR data principles. This will facilitate development of guidelines, tools and validation services that support scientists to share and store chemical data in a FAIR manner and support the ability to compile and interpret data across scientific disciplines.

The webinar was hosted by the American Chemical Society- Division of Chemical Information (CINF)

*IUPAC is the world authority on chemical nomenclature, terminology, and standardized methods of measurement, and is engaging in a concerted effort through collaboration with the broader chemistry and data science communities to translate a range of assets and activities into the digital domain.

**WorldFAIR “Global cooperation on FAIR data policy and practice” is funded by the EC HORIZON-WIDERA-2021-ERA-01-41 Coordination and Support Action under Grant Agreement No. 101058393.

Take out Points and Notes:

  • Find the shared notes attached

Polls and Registration Statistics:

Other Webinars in the Series:

 

Files

FAIRChemistry_Webinar03_12082022_Shared Notes.pdf

Files (1.9 MB)

Additional details

Funding

European Commission
WorldFAIR - Global cooperation on FAIR data policy and practice 101058393