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June, 2007 Daniel Bonniot IUPAC Naming. Available in Marvin since 4.1.7 (April 2007) Present several ways to use it Evaluation Work in progress.

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Presentation on theme: "June, 2007 Daniel Bonniot IUPAC Naming. Available in Marvin since 4.1.7 (April 2007) Present several ways to use it Evaluation Work in progress."— Presentation transcript:

1 June, 2007 Daniel Bonniot IUPAC Naming

2 Available in Marvin since (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)


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