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Figure 2 | Journal of Cheminformatics

Figure 2

From: Towards interoperable and reproducible QSAR analyses: Exchange of datasets

Figure 2

Overview of the Bioclipse QSAR-ML implementation. The reference implementation of QSAR-ML is constructed as a set of plugins for Bioclipse and allows for graphical setup of datasets. Chemical structures can be imported via drag and drop or a graphical wizard. Descriptors can be selected from the descriptor ontology. Local and remote descriptor providers contribute descriptor implementations which could run on the local computer or accessed via Web services. It is also possible to add biological responses and metadata, and export the complete dataset in QSAR-ML as well as in a comma-separated file.

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