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25 August 2019 - 26 August 2019

Chemical Nomenclature & Representation: Past, Present & Future

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Think of celebrating IUPAC100 while being at ACS SanDiego !

Cosponsored by the ACS Division of the History of Chemistry, the ACS Committee on Nomenclature, Terminology, and Symbols, the International Union of Pure and Applied Chemistry (IUPAC), the Chemical Structure Association Trust (CSA Trust), and the InChI Trust

Organizers: G. Grethe, B. Lawlor, M. M. Rogers
Presiders: G. Grethe, B. Lawlor, L.McEwen

Location: Omni San Diego Hotel, 675 L Street, San Diego, CA 92101, Grand Ballroom D (4th floor)
Floor Plan: https://www.omnihotels.com/-/media/images/hotels/sandtn/meetings/floorplans/san-diego-floor-charts.pdf?la=en

Sunday afternoon, August 25

1:15 Introductory Remarks.

1:20 CINF 26. IUPAC and its role in the development of chemical nomenclature and structure representation. R. Hartshorn

1:45 CINF 27. IUPAC brief guides on nomenclature: Summary of the key nomenclature principles addressed in IUPAC colored books. M.M. Rogers

2:10 CINF 28. Evolution of CAS nomenclature: Past, present, and future. M.A. Strausbaugh

2:35 CINF 29. Updating the Braille Code of Chemical Notation 1997. P. Verhalen

3:00 Intermission.

3:15 CINF 30. Carbon nanotube nomenclature: Challenges of naming emerging materials. E. Mansfield Withdrawn

3:40 CINF 31. Chemical nomenclature from books to computers: ACD/Name and IUPAC Division VIII. A. Yerin

4:05 CINF 32. IUPAC, nomenclature, and chemical representation: From the perspective of a worldwide structural database. M.P. Lightfoot, I. Bruno, C. Tovee, S. Ward, S. Wiggin

4:30 CINF 33. Chemical representation: Toolbox for human and machine collaboration. L.R. McEwen, E. Hepler-Smith

Monday Morning Session, August 26:

8:15am: Introductory Remarks

8:20am: Chemical structure standardization and synonym filtering in PubChem.
S. Kim, P. Thiessen, Q. Li, B. Yu, E. Bolton

8:45am: Challenges in chemical registration system migrations, and how to deal with them.
G. Blanke

9:10am: Making a hash of it: Advantage of selectively leaving out structural information.
N. O’Boyle, R.A. Sayle

9:35am: Crafting persistent identifiers and structure-based representations in DSSTox as surrogates for chemical names to better support interoperability in computational environments.
C. Grulke, A. Richard, A.J. Williams

10:00am: Intermission.
10:15am: Classification of reactions by type or name.
G. Grethe, J. Eiblmaier, H. Kraut, D. Kunzman, P. Loew

10:40am: UDM: Enabling exchange of comprehensive reaction information.
F. van den Broek, G. Blanke

11:05am: Reimagining IUPAC recommendations as a chemical ontology for semantic chemistry.
S.J. Chalk

11:30am: Publishing FAIR spectral data and chemical structures: Report from the NSF workshop in Orlando.
L.R. McEwen, V.F. Scalfani

12:00pm: Lunch Break

Afternoon Session: InChI’ng Forward

1:15pm: Introductory Remarks.

1:20am: Reaction InChI (RInChI): Present and future.
G. Blanke, J.M. Goodman, G. Grethe, H. Kraut

1:45pm: Chemical mixtures: File format, open source tools, example data, and mixtures InChI derivative.
A. Clark, P. Cheung, J. Darlington, L.R. McEwen

2:10pm: Organometallics: InChIng forwards to better representations and happier chemists.
I. Bruno, C. Batchelor, J.M. Goodman, G. Blanke

2:35pm: Names for structural variability: Alkanes from maximum efficiency to the limits of existence.
J.M. Goodman

3:00pm: Intermission.

3:15pm: IUPAC SMILES+ specification: Proposed community effort to advance interoperability of the SMILES chemical structure representation.
V.F. Scalfani, L.R. McEwen, C. Grulke, E. Bolton, G. Landrum, H. Cooke, I. Yamada, J.J. Irwin, J.L. Medina-Franco, M.Q. Olozábal, O. Koepler, S. Richardson

3:40pm: InChI open education resource (OER).
R.E. Belford, E.C. Bucholtz, S.P. Wathen, M.A. Walker, J. Cuadros, T. Gupta, N. Brown, V.F. Scalfani

4:05pm: Keeping up the momentum: Brief report from the InChI San Diego workshop.
R.J. Boucher, R. Kidd, I. Bruno, S.R. Heller, L.R. McEwen

4:20pm: Discussion

Date & Time

25 August 2019

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26 August 2019

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