Status March 2012: Difference between revisions
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==ChemData== | ==ChemData== | ||
* Rewrote and generalized data import scripts using Python. | * Rewrote and generalized data import scripts using Python. | ||
* | * Implemented 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. | ||
* Created new plot tooltip item to display molecule diagrams in the chart dialog. | |||
* Added two new data visualization dialogs: Scatter Plot Matrix and Parallel Coordinates. | |||
* Current Screenshots: | * Current Screenshots: | ||
<gallery widths= | <gallery widths=300px heights=300px> | ||
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_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 with Diagram Tooltip.png|XY Chart showing tooltips with molecule diagrams. | Image:ChemData Plot with Diagram Tooltip.png|XY Chart showing tooltips with molecule diagrams. | ||
Image:ChemData Plot Matrix Screenshot.png|Scatter Plot Matrix Dialog displaying five different descriptors for the molecules in the database. | Image:ChemData Plot Matrix Screenshot.png|Scatter Plot Matrix Dialog displaying five different descriptors for the molecules in the database. | ||
Image:ChemData_Parallel_Coordinates.png|Parallel Coordinates plot showing a selection of multiple parameters. | |||
</gallery> | </gallery> | ||
==CML-HDF5== | |||
* Began designing the specification for storing heavy-data from CML files in HDF5 files. | |||
* See: [[CML HDF5]] | |||
[[Category:Status Reports]] | [[Category:Status Reports]] | ||
Latest revision as of 14:40, 16 March 2012
Current Activity
ChemData
- Rewrote and generalized data import scripts using Python.
- Implemented 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.
- Created new plot tooltip item to display molecule diagrams in the chart dialog.
- Added two new data visualization dialogs: Scatter Plot Matrix and Parallel Coordinates.
- 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
XY Chart showing tooltips with molecule diagrams.
- Error creating thumbnail: File missing
Scatter Plot Matrix Dialog displaying five different descriptors for the molecules in the database.
- Error creating thumbnail: File missing
Parallel Coordinates plot showing a selection of multiple parameters.
CML-HDF5
- Began designing the specification for storing heavy-data from CML files in HDF5 files.
- See: CML HDF5