MongoChem: Difference between revisions
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ChemData is a Qt application that uses MongoDB to store | MongoChem (originally ChemData) is a graphical [http://qt.nokia.com Qt] application that uses [http://www.mongodb.org/ MongoDB] to store chemical data, and [http://vtk.org/ VTK] to visualize/explore the data. | ||
The source code is available | == Get MongoChem == | ||
Refer to the [[build]] page for details of setting up and building the Open Chemistry project. The source code is available on [https://github.com/OpenChemistry/mongochem Github]. | |||
== Importing a Sample Database == | |||
We have prepared a sample database, populated with some descriptors, images etc. We will update this periodically, and it is provided to allow you to get up and running with a set of sample data prepared for you. You can download [http://openchemistry.org/files/mongochem-sample.json.bz2 sample data here] (MD5 sum: cdf221b9b1ee9248d777f636de582ac0), and run the following commands (assuming you have already installed MongoDB on the localhost), | |||
bunzip2 mongochem-sample.json.bz | |||
mongoimport --db chem --collection molecules mongochem-sample.json | |||
You can then open the MongoChem application, built using the instructions above, and connect to localhost and the 'chem' database (assuming you used the database specified above). | |||
== Screenshots == | |||
<gallery widths=350px heights=250px> | |||
Image:ChemData_Query_Screenshot.png | |||
Image:ChemData Plot with Diagram Tooltip.png | |||
Image:ChemData Plot Matrix Screenshot.png | |||
Image:ChemData_Linked_Selection.png | |||
</gallery> | |||
== Developer Information == | |||
For a description of the database schema see: [[MongoChem Schema]]. | |||
Latest revision as of 15:00, 22 February 2013
MongoChem (originally ChemData) is a graphical Qt application that uses MongoDB to store chemical data, and VTK to visualize/explore the data.
Get MongoChem
Refer to the build page for details of setting up and building the Open Chemistry project. The source code is available on Github.
Importing a Sample Database
We have prepared a sample database, populated with some descriptors, images etc. We will update this periodically, and it is provided to allow you to get up and running with a set of sample data prepared for you. You can download sample data here (MD5 sum: cdf221b9b1ee9248d777f636de582ac0), and run the following commands (assuming you have already installed MongoDB on the localhost),
bunzip2 mongochem-sample.json.bz mongoimport --db chem --collection molecules mongochem-sample.json
You can then open the MongoChem application, built using the instructions above, and connect to localhost and the 'chem' database (assuming you used the database specified above).
Screenshots
- Error creating thumbnail: File missing
- Error creating thumbnail: File missing
- Error creating thumbnail: File missing
- Error creating thumbnail: File missing
Developer Information
For a description of the database schema see: MongoChem Schema.