scalachina/mongochem

Qt MongoDB desktop cheminformatics application

MongoChem

Introduction

MongoChem is an open-source, cross-platform, desktop application for managing large collections of chemical data. It uses MongoDB to store and retrieve data, and can be used in groups to share and search across work being done in a group. The application uses the Avogadro 2 libraries for interactive 3D visualization, VTK charts to visualize numberic descriptors and 2D depiction from Open Babel to show structures in table and chart views. Some highlights:

• Open source distributed under the liberal 3-clause BSD license
• Cross platform with nightly builds on Linux, Mac OS X and Windows
• Multiple chart types (histogram, scatter plot, parallel coordinate)
• Linked selections across charts and table views
• JSON-RPC 2.0 based API for local access from other applications
• Import chemical data from CSV and SDF files
• Plugin architecture enabling extension of the application

MongoChem is being developed as part of the Open Chemistry project at Kitware, along with companion tools and libraries to support the work.

Installing

We provide nightly binaries built by our dashboards for Mac OS X and Windows. If you would like to build from source we recommend that you follow our building Open Chemistry guide that will take care of building most dependencies.

Contributing

Our project uses the standard GitHub pull request process for code review and integration. Please check our development guide for more details on developing and contributing to the project. The GitHub issue tracker can be used to report bugs, make feature requests, etc.

Our wiki is used to document features, flesh out designs and host other documentation. Our API is documented using Doxygen with updated documentation generated nightly. We have several mailing lists to coordinate development and to provide support.