Status March 2012: Difference between revisions
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* Rewrote and generalized data import scripts using Python. | * Rewrote and generalized data import scripts using Python. | ||
* Added script to generate diagrams using OpenBabel's SVG output and import them into the molecule collection. This gave increased import speed versus the previous method of fetching diagrams from an internet resource. | * Added script to generate diagrams using OpenBabel's SVG output and import them into the molecule collection. This gave increased import speed versus the previous method of fetching diagrams from an internet resource. | ||
* Current Screenshots: | |||
<gallery widths=400px heights=400px> | |||
Image:ChemData_Query_Screenshot.png|Main window showing the results of a substructure query. Diagrams are those generated from OpenBabel using the new import script. | |||
Image:ChemData Plot Matrix Screenshot.png|Scatter Plot Matrix Dialog displaying five different descriptors for the molecules in the database. | |||
</gallery> | |||
[[Category:Status Reports]] | [[Category:Status Reports]] | ||
Revision as of 18:14, 6 March 2012
Current Activity
ChemData
- Rewrote and generalized data import scripts using Python.
- Added script to generate diagrams using OpenBabel's SVG output and import them into the molecule collection. This gave increased import speed versus the previous method of fetching diagrams from an internet resource.
- Current Screenshots:
- Error creating thumbnail: File missing
Main window showing the results of a substructure query. Diagrams are those generated from OpenBabel using the new import script.
- Error creating thumbnail: File missing
Scatter Plot Matrix Dialog displaying five different descriptors for the molecules in the database.