1 / 12

June, 2007

IUPAC Naming. Daniel Bonniot. June, 2007. IUPAC Naming. Available in Marvin since 4.1.7 (April 2007) Present several ways to use it Evaluation Work in progress. Different Nomenclatures. Traditional name: isobutane IUPAC name: 2-methylpropane. Different Nomenclatures.

prisca
Download Presentation

June, 2007

An Image/Link below is provided (as is) to download presentation Download Policy: Content on the Website is provided to you AS IS for your information and personal use and may not be sold / licensed / shared on other websites without getting consent from its author. Content is provided to you AS IS for your information and personal use only. Download presentation by click this link. While downloading, if for some reason you are not able to download a presentation, the publisher may have deleted the file from their server. During download, if you can't get a presentation, the file might be deleted by the publisher.

E N D

Presentation Transcript

  1. IUPAC Naming Daniel Bonniot June, 2007

  2. IUPAC Naming • Available in Marvin since 4.1.7 (April 2007) • Present several ways to use it • Evaluation • Work in progress

  3. Different Nomenclatures • Traditional name: isobutane • IUPAC name: 2-methylpropane

  4. Different Nomenclatures • Traditional name: isobutane • IUPAC name: 2-methylpropane • IUPAC name: ethyl methyl ketone • Preferred IUPAC name: but-2-one

  5. Our nomenclature options • Currently two options: • Preferred (default) • Traditional • Open to custom needs

  6. Plugin (MView, MSketch)‏ • Demo

  7. Real time label (MSketch 4.2)‏ • Updated automatically • Automatic or manual placement • Demo

  8. Batch naming • Using MarvinView: File/Save as: IUPAC Name • On the command line: molconvert name inputs.mol -o names.txt • Adding names as an additional field to a SDfile cxcalc -S name input.sdf -o named.sdf • Batch naming requires a license key

  9. Instant JChem 2 • Requires updated IJC 2 • Demo

  10. Independent Evaluation • 193 molecules chosen by a chemist • Names produced for all, no failures • 187 correct names • 5 with missing stereo information (3 fixed since, remaining need r/s stereo) • 1 wrong name, fixed • ACD/Labs: 2 failures & 1+ wrong • ChemOffice: 10 failures

  11. Evaluation (automated)‏ • Pubchem: 23,000 molecules, average 30 atoms per molecule • Speed: 90 names/second • Names generated: 99.8% • Using name to structure, virtually no “wrong” name

  12. Work in progress • More extensive support for traditional nomenclature • Specific naming, depending on requests (sugars, natural products, ...) • Name import (name to structure)

More Related