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3D-e-Chem / knime-silicos-it

KNIME nodes and example workflows for software made by Silicos-it, ie. align-it, shape-it
Apache License 2.0
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Write nodes to read/write silicosit pharmacophore format #1

Closed sverhoeven closed 6 years ago

sverhoeven commented 7 years ago

See format description at http://silicos-it.be.s3-website-eu-west-1.amazonaws.com/software/align-it/1.0.4/align-it.html#format. They use the *.phar extension.

A new data type should be defined inside KNIME and should have a text based renderer. It would be nice if the data type has a graphical renderer.

The data type could also be used in the https://travis-ci.org/3D-e-Chem/knime-molviewer to make a 3D pharmacophore viewer.

sverhoeven commented 7 years ago

Node to read *.phar file has been added in 7434f33f84e814a64e5bd5f6c3791b96670b56d2

Node outputs table with Pharmacophore column of string type and the row key is equal to name of pharmacophore.