rdkit.Chem.BuildFragmentCatalog

Package rdkit :: Package Chem :: Module BuildFragmentCatalog |
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# Module BuildFragmentCatalog

source code

    command line utility for working with FragmentCatalogs (CASE-type analysis)

    **Usage**

      BuildFragmentCatalog [optional args] <filename>

     filename, the name of a delimited text file containing InData, is required
     for some modes of operation (see below)

    **Command Line Arguments**

     - -n *maxNumMols*:  specify the maximum number of molecules to be processed

     - -b: build the catalog and OnBitLists
        *requires InData*

     - -s: score compounds
        *requires InData and a Catalog, can use OnBitLists*

     - -g: calculate info gains
        *requires Scores*

     - -d: show details about high-ranking fragments
        *requires a Catalog and Gains*

     - --catalog=*filename*: filename with the pickled catalog.
        If -b is provided, this file will be overwritten.

     - --onbits=*filename*: filename to hold the pickled OnBitLists.
       If -b is provided, this file will be overwritten

     - --scores=*filename*: filename to hold the text score data.
       If -s is provided, this file will be overwritten

     - --gains=*filename*: filename to hold the text gains data.
       If -g is provided, this file will be overwritten

     - --details=*filename*: filename to hold the text details data.
       If -d is provided, this file will be overwritten.

     - --minPath=2: specify the minimum length for a path

     - --maxPath=6: specify the maximum length for a path

     - --smiCol=1: specify which column in the input data file contains
         SMILES

     - --actCol=-1: specify which column in the input data file contains
         activities

     - --nActs=2: specify the number of possible activity values

     - --nBits=-1: specify the maximum number of bits to show details for

Classes | [hide private]
| RunDetails

Functions | [hide private]
message(msg, dest=sys.stderr) | source code
BuildCatalog(suppl, maxPts=-1, groupFileName=None, minPath=2, maxPath=6, reportFreq=10) builds a fragment catalog from a set of molecules in a delimited text block | source code
ScoreMolecules(suppl, catalog, maxPts=-1, actName=`'````'`, acts=None, nActs=2, reportFreq=10) scores the compounds in a supplier using a catalog | source code
ScoreFromLists(bitLists, suppl, catalog, maxPts=-1, actName=`'````'`, acts=None, nActs=2, reportFreq=10) similar to _ScoreMolecules()_, but uses pre-calculated bit lists for the molecules (this speeds things up a lot) | source code
CalcGains(suppl, catalog, topN=-1, actName=`'````'`, acts=None, nActs=2, reportFreq=10, biasList=None, collectFps=0) calculates info gains by constructing fingerprints *DOC* | source code
CalcGainsFromFps(suppl, fps, topN=-1, actName=`'````'`, acts=None, nActs=2, reportFreq=10, biasList=None) calculates info gains from a set of fingerprints | source code
OutputGainsData(outF, gains, cat, nActs=2) | source code
ProcessGainsData(inF, delim=`'``,``'`, idCol=0, gainCol=1) reads a list of ids and info gains out of an input file | source code
ShowDetails(catalog, gains, nToDo=-1, outF=sys.stderr, idCol=0, gainCol=1, outDelim=`'``,``'`) gains should be a sequence of sequences. | source code
SupplierFromDetails(details) | source code
Usage() | source code
ParseArgs(details) | source code

Variables | [hide private]
| __package__ = ``'``rdkit.Chem``'``

Imports: os, sys, numpy, RDConfig, FragmentCatalog, DbConnect, InfoTheory, next, cPickle

Function Details | [hide private]

### BuildCatalog(suppl, maxPts=-1, groupFileName=None, minPath=2, maxPath=6, reportFreq=10) | source code
    builds a fragment catalog from a set of molecules in a delimited text block

    **Arguments**

      - suppl: a mol supplier

      - maxPts: (optional) if provided, this will set an upper bound on the
        number of points to be considered

      - groupFileName: (optional) name of the file containing functional group
        information

      - minPath, maxPath: (optional) names of the minimum and maximum path lengths
        to be considered

      - reportFreq: (optional) how often to display status information

    **Returns**

      a FragmentCatalog

### ScoreMolecules(suppl, catalog, maxPts=-1, actName=`'````'`, acts=None, nActs=2, reportFreq=10) | source code
    scores the compounds in a supplier using a catalog

    **Arguments**

      - suppl: a mol supplier

      - catalog: the FragmentCatalog

      - maxPts: (optional) the maximum number of molecules to be
        considered

      - actName: (optional) the name of the molecule's activity property.
        If this is not provided, the molecule's last property will be used.

      - acts: (optional) a sequence of activity values (integers).
        If not provided, the activities will be read from the molecules.

      - nActs: (optional) number of possible activity values

      - reportFreq: (optional) how often to display status information

    **Returns**

      a 2-tuple:

        1) the results table (a 3D array of ints nBits x 2 x nActs)

        2) a list containing the on bit lists for each molecule

### ScoreFromLists(bitLists, suppl, catalog, maxPts=-1, actName=`'````'`, acts=None, nActs=2, reportFreq=10) | source code
    similar to _ScoreMolecules()_, but uses pre-calculated bit lists
    for the molecules (this speeds things up a lot)

    **Arguments**

      - bitLists: sequence of on bit sequences for the input molecules

      - suppl: the input supplier (we read activities from here)

      - catalog: the FragmentCatalog

      - maxPts: (optional) the maximum number of molecules to be
        considered

      - actName: (optional) the name of the molecule's activity property.
        If this is not provided, the molecule's last property will be used.

      - nActs: (optional) number of possible activity values

      - reportFreq: (optional) how often to display status information

    **Returns**

       the results table (a 3D array of ints nBits x 2 x nActs)

### CalcGains(suppl, catalog, topN=-1, actName=`'````'`, acts=None, nActs=2, reportFreq=10, biasList=None, collectFps=0) | source code
    calculates info gains by constructing fingerprints
    *DOC*

    Returns a 2-tuple:
       1) gains matrix
       2) list of fingerprints

### CalcGainsFromFps(suppl, fps, topN=-1, actName=`'````'`, acts=None, nActs=2, reportFreq=10, biasList=None) | source code
    calculates info gains from a set of fingerprints

    *DOC*

### ShowDetails(catalog, gains, nToDo=-1, outF=sys.stderr, idCol=0, gainCol=1, outDelim=`'``,``'`) | source code
    gains should be a sequence of sequences.  The idCol entry of each
    sub-sequence should be a catalog ID.  _ProcessGainsData()_ provides
    suitable input.