load  [mode={NORMAL | APPEND}; defaults to NORMAL]  file=<filename>


The load keyword is used to retrieve data previously stored by Open3DQSAR with the save keyword. When data is retrieved, also variable selection procedures eventually carried out before saving are retrieved; this means that it is possible to remove variables previously selected by FFD, D-optimal, SRD, UVE-PLS procedures without having to carry out the computation once again. Basically, all variable attributes are saved, except the PLS model itself. This is due to the fact that saving PLS weights, loadings and scores would increase the size of data files without a real necessity, since a PLS model can be quickly re-calculated on the fly after reloading data.
The load keyword supports GZIP/ZIP-compressed files without need to decompress them in advance; the compression format is recognized by the file extension (.gz or .zip, respectively).
The default mode for the load keyword is NORMAL; i.e., the newly loaded data replace the previously loaded ones. Instead, when mode=APPEND, the new molecules are appended to the already loaded ones. The APPEND parameter requires that the grid box size and field data in the appended file are compatible with those currently loaded in the program. If all objects in the appended dataset are characterized by the TESTSET attribute, then the currently loaded analyses can be maintained. This means that the APPEND parameter is especially useful to load an external test set and predict its activity based on the currently loaded model.


# this command imports a SDF file and opens it in PyMOL, whose path is given
env  pymol=/usr/local/bin/pymol
import  type=SDF  file=my_dataset.sdf

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Last update:
May 31. 2015 20:39:42

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