rdkit.ML.GrowComposite

Package rdkit :: Package ML :: Module GrowComposite |
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# Module GrowComposite

source code

    command line utility for growing composite models

    **Usage**

      _GrowComposite [optional args] filename_

    **Command Line Arguments**

      - -n *count*: number of new models to build

      - -C *pickle file name*:  name of file containing composite upon which to build.

      - --inNote *note*: note to be used in loading composite models from the database
          for growing

      - --balTable *table name*:  table from which to take the original data set
         (for balancing)

      - --balWeight *weight*: (between 0 and 1) weighting factor for the new data
         (for balancing). OR, *weight* can be a list of weights

      - --balCnt *count*: number of individual models in the balanced composite
         (for balancing)

      - --balH: use only the holdout set from the original data set in the balancing
         (for balancing)

      - --balT: use only the training set from the original data set in the balancing
         (for balancing)

      - -S: shuffle the original data set
         (for balancing)

      - -r: randomize the activities of the original data set
         (for balancing)

      - -N *note*: note to be attached to the grown composite when it's saved in the
         database

      - --outNote *note*: equivalent to -N

      - -o *filename*: name of an output file to hold the pickled composite after
         it has been grown.
         If multiple balance weights are used, the weights will be added to
         the filenames.

      - -L *limit*: provide an (integer) limit on individual model complexity

      - -d *database name*: instead of reading the data from a QDAT file,
         pull it from a database.  In this case, the _filename_ argument
         provides the name of the database table containing the data set.

      - -p *tablename*: store persistence data in the database
         in table *tablename*

      - -l: locks the random number generator to give consistent sets
         of training and hold-out data.  This is primarily intended
         for testing purposes.

      - -g: be less greedy when training the models.

      - -G *number*: force trees to be rooted at descriptor *number*.

      - -D: show a detailed breakdown of the composite model performance
         across the training and, when appropriate, hold-out sets.

      - -t *threshold value*: use high-confidence predictions for the final
         analysis of the hold-out data.

      - -q *list string*:  Add QuantTrees to the composite and use the list
         specified in *list string* as the number of target quantization
         bounds for each descriptor.  Don't forget to include 0's at the
         beginning and end of *list string* for the name and value fields.
         For example, if there are 4 descriptors and you want 2 quant bounds
         apiece, you would use _-q "[0,2,2,2,2,0]"_.
         Two special cases:
           1) If you would like to ignore a descriptor in the model building,
              use '-1' for its number of quant bounds.
           2) If you have integer valued data that should not be quantized
              further, enter 0 for that descriptor.

      - -V: print the version number and exit

Functions | [hide private]
message(msg) emits messages to _sys.stdout_ override this in modules which import this one to redirect output | source code
GrowIt(details, composite, progressCallback=None, saveIt=1, setDescNames=0, data=None) does the actual work of building a composite model | source code
GetComposites(details) | source code
BalanceComposite(details, composite, data1=None, data2=None) balances the composite using the parameters provided in details | source code
ShowVersion(includeArgs=0) prints the version number | source code
Usage() provides a list of arguments for when this is used from the command line | source code
SetDefaults(runDetails=None) initializes a details object with default values | source code
ParseArgs(runDetails) parses command line arguments and updates _runDetails_ | source code

Variables | [hide private]
| _runDetails = `CompositeRun.CompositeRun()`
| __VERSION_STRING = ``'``0.5.0``'``
| _verbose = `1`

Imports: RDConfig, numpy, DataUtils, SplitData, ScreenComposite, BuildComposite, AdjustComposite, DbConnect, CompositeRun, sys, cPickle, time, types

Function Details | [hide private]

### message(msg) | source code
    emits messages to _sys.stdout_
    override this in modules which import this one to redirect output

    **Arguments**

      - msg: the string to be displayed

### GrowIt(details, composite, progressCallback=None, saveIt=1, setDescNames=0, data=None) | source code
    does the actual work of building a composite model

    **Arguments**

      - details:  a _CompositeRun.CompositeRun_ object containing details
        (options, parameters, etc.) about the run

      - composite: the composite model to grow

      - progressCallback: (optional) a function which is called with a single
        argument (the number of models built so far) after each model is built.

      - saveIt: (optional) if this is nonzero, the resulting model will be pickled
        and dumped to the filename specified in _details.outName_

      - setDescNames: (optional) if nonzero, the composite's _SetInputOrder()_ method
        will be called using the results of the data set's _GetVarNames()_ method;
        it is assumed that the details object has a _descNames attribute which
        is passed to the composites _SetDescriptorNames()_ method.  Otherwise
        (the default), _SetDescriptorNames()_ gets the results of _GetVarNames()_.

      - data: (optional) the data set to be used.  If this is not provided, the
        data set described in details will be used.

    **Returns**

      the enlarged composite model

### BalanceComposite(details, composite, data1=None, data2=None) | source code
    balances the composite using the parameters provided in details

    **Arguments**

      - details a _CompositeRun.RunDetails_ object

      - composite: the composite model to be balanced

      - data1: (optional) if provided, this should be the
        data set used to construct the original models

      - data2: (optional) if provided, this should be the
        data set used to construct the new individual models

### SetDefaults(runDetails=None) | source code
    initializes a details object with default values

    **Arguments**

      - details:  (optional) a _CompositeRun.CompositeRun_ object.
        If this is not provided, the global _runDetails will be used.

    **Returns**

      the initialized _CompositeRun_ object.

### ParseArgs(runDetails) | source code
    parses command line arguments and updates _runDetails_

    **Arguments**

      - runDetails:  a _CompositeRun.CompositeRun_ object.