Status April 2012: Difference between revisions
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==ChemData== | ==ChemData== | ||
* | * Improved the molecule details dialog. | ||
* Added similarity graph | * Added similarity graph views based on structure and fingerprint similarities. | ||
* Added function to export molecules from the database to a local file. | * Added K-Means clustering support. | ||
* Implemented function to export molecules from the database to a local file. | |||
* Current Screenshots: | * Current Screenshots: | ||
<gallery widths=300px heights=300px> | <gallery widths=300px heights=300px> | ||
Image:ChemData_Molecule_Details_Dialog.png|New Molecule Details Dialog | Image:ChemData_Molecule_Details_Dialog.png|New Molecule Details Dialog | ||
Image:ChemData SimGraph Screenshot.png|Graph showing similarity between a group of molecules | Image:ChemData SimGraph Screenshot.png|Graph showing similarity between a group of molecules | ||
Image:Chemdata Histogram.png|Histogram showing the distribution of polar surface area in a group of molecules | |||
Image:Chemdata KMeans.png|K-Means clustering dialog showing mass against volume against polar surface area | |||
</gallery> | </gallery> | ||
Latest revision as of 11:30, 14 April 2012
Current Activity
ChemData
- Improved the molecule details dialog.
- Added similarity graph views based on structure and fingerprint similarities.
- Added K-Means clustering support.
- Implemented function to export molecules from the database to a local file.
- Current Screenshots:
- Error creating thumbnail: File missing
New Molecule Details Dialog
- Error creating thumbnail: File missing
Graph showing similarity between a group of molecules
- Error creating thumbnail: File missing
Histogram showing the distribution of polar surface area in a group of molecules
- Error creating thumbnail: File missing
K-Means clustering dialog showing mass against volume against polar surface area