Presentation is loading. Please wait.

Presentation is loading. Please wait.

Chemical Naming Daniel Bonniot, PhD October 2008.

Similar presentations


Presentation on theme: "Chemical Naming Daniel Bonniot, PhD October 2008."— Presentation transcript:

1 Chemical Naming Daniel Bonniot, PhD October 2008

2 Naming history Structure to Name since 2007 Name to Structure since 2008 (Marvin/JChem 5.1) Document to Structure: in progress

3 Structure to IUPAC Name Usage Plugin in MarvinView and MarvinSketch Label updated in real-time in MarvinSketch Batch: Save As: IUPAC Name in MarvinView Batch: command line (molconvert, cxcalc) Instant JChem 2

4 Structure to IUPAC Name Evaluation Test on random molecules from PubChem Semi-automatic testing with manual inspection Names generated for 99.9% of the structures Correct name for 99.6%

5 Structure to IUPAC Name Future work Complex fused rings Specialized nomenclatures (e.g. sugars) depending on demand Extend traditional nomenclature

6 Name to Structure Usage Paste a name in MarvinView and MarvinSketch Automatic format recognition Open IUPAC Name file in MarvinView or MarvinSketch (.name extension) Import name file into InstantJChem database Batch from command line (molconvert)

7 Name to Structure Evaluation ChemAxon name import on ChemAxon generated names: Name imported in 87.3% of the cases Correct structures: 95.6% ChemAxon name import on LexiChem generated names: Name imported in 81.4% of the cases Correct structures: 89% (+4% where only stereochemistry is wrong)

8 Document to Structure Find chemical names in a text document (PDF, HTML,...) Convert those names into chemical structures As required: extract them, annotate the document,... Demo web service website adds annotations to any public webpage:

9 Visit other technical presentations MarvinSketch/View MarvinSpace Calculator Plugins Structural Search JChem Base Instant JChem JChem Cartridge Standardizer Screen JKlustor Fragmenter Reactor

10 Find out more Product descriptions & links Forum Presentations and posters Download


Download ppt "Chemical Naming Daniel Bonniot, PhD October 2008."

Similar presentations


Ads by Google