a#nSc@sfdZddlmZddlmZddlmZddlmZdZdd dYZ d S( sO contains a class to store parameters for and results from Composite building i(tRDConfig(t DbConnect(t DataStructs(tDbModulecCsd|_d|_d|_d|_d|_d|_d|_d|_d|_d|_ d|_ d|_ d|_ d|_ d|_d|_d|_d|_d|_d|_d|_t|_d|_d|_d|_d|_d|_tj|_tj|_ d|_!d|_"d|_#d|_$g|_%d|_&g|_'d|_(d|_)d|_*d |_+d |_,d |_-d |_.d |_/d |_0d|_1d |_3d|_4d|_5d|_6|S(s 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. ii tigffffff?igt*gg333333?ii*N(ii*(7tnRunstnModelstoutNametbadNametsplitRunt splitFract lockRandomtrandomActivitiestshuffleActivitiestreplacementSelectiontuseTreestpruneItt lessGreedyt limitDeptht recycleVarstrandomDescriptorstuseKNNt knnDistFunct knnNeighst useSigTreestuseCMIMtFalsetallowCollectionst useNaiveBayest mEstimateValt useSigBayest bayesModeltdbNameRt defaultDBUsertdbUsertdefaultDBPasswordt dbPasswordtdbWhattdbWheretdbJoint qTableNametqBoundst qBoundCounttactivityBoundstactivityBoundsValst detailedRestnoScreent thresholdt filterFract filterValtmodelFilterValtmodelFilterFractinternalHoldoutFractpickleDataFileNametNonetstartAttpersistTblNamet randomSeedtnote(t runDetails((sW/public2/ftp/pub/ccp4/6.5/ccp4-6.5/lib/python2.7/site-packages/rdkit/ML/CompositeRun.pyt SetDefaultssf                                                  t CompositeRunc!BseZdZd3d4d5d6d7d8d9d:d;d<d=d>d?d@dAdBdCdDdEdFdGdHdIdJdKdLdMdNdOdPdQd*ejff Zd+Zd,d-d.d/d0Zd1Zd2Z RS(Rs class to store parameters for and results from Composite building This class has a default set of fields which are added to the database. By default these fields are stored in a tuple, so they are immutable. This is probably what you want. trundates varchar(32)R!s varchar(200)R&R'R(t tableNames varchar(80)R;s varchar(120)tshuffledtsmallintt randomizedt overall_errortfloatt holdout_errortoverall_fraction_droppedtholdout_fraction_droppedtoverall_correct_conftoverall_incorrect_conftholdout_correct_conftholdout_incorrect_conftoverall_result_matrixs varchar(256)tholdout_result_matrixR0R R1R2R3R4RtintRt bayesModelsR+s varchar(3000)R-tcmds varchar(500)tmodelc Cs(td|j}|j|kr|j}g}x.|jD]#\}}|jd||fqFWdj|}|jd||f|jng|j D]} | j^q} |j}xF|jD];\}}|j| kr|jd|||fqqW|jdS(s *Internal Use only* cSs|jjS(N(tstriptupper(tx((sW/public2/ftp/pub/ccp4/6.5/ccp4-6.5/lib/python2.7/site-packages/rdkit/ML/CompositeRun.pytss%s %st,screate table %s (%s)salter table %s add %s %sN( tmapt GetTableNamesRTt GetCursortfieldstappendtjointexecutetCommittGetColumnNames( tselftcnttblNametnamestcurstfmttnametvaluetfmtStrRUtheads((sW/public2/ftp/pub/ccp4/6.5/ccp4-6.5/lib/python2.7/site-packages/rdkit/ML/CompositeRun.pyt _CreateTables  % !s models.gdbtresultstsysdbat masterkeycCst||||}|j}|j||g}g}x\|jD]Q\} } yt|| } Wntk ryqGX|jd| |j| qGWt|} djt j g| } t |}d|dj|| f}|j |||j dS(s adds the result to a database **Arguments** - db: name of the database to use - table: name of the table to use - user&password: connection information s%sRWsinsert into %s (%s) values (%s)N(RRZRkR[tgetattrtAttributeErrorR\tlenR]Rt placeHolderttupleR^R_(RatdbttabletusertpasswordRbRetcolstvalsRgttyptvtnToDotqsRQ((sW/public2/ftp/pub/ccp4/6.5/ccp4-6.5/lib/python2.7/site-packages/rdkit/ML/CompositeRun.pytStores(       cKs\ddlm}|j|j|jd|jd|jd|jd|jd|j |}|S(sN Returns a MLDataSet pulled from a database using our stored values. i(t DataUtilsRvRwtwhattwhereR]( t rdkit.ML.DataRtDBToDataR!R@R#R%R&R'R((RatkwargsRtdata((sW/public2/ftp/pub/ccp4/6.5/ccp4-6.5/lib/python2.7/site-packages/rdkit/ML/CompositeRun.pyt GetDataSets cKsPddlm}||j|j}|jd|jd|jd|j}|S(sN Returns a MLDataSet pulled from a database using our stored values. i(RR]RR(trdkit.Dbase.DbConnectionRR!R@tGetColumnNamesAndTypesR(R&R'(RaRRtconntres((sW/public2/ftp/pub/ccp4/6.5/ccp4-6.5/lib/python2.7/site-packages/rdkit/ML/CompositeRun.pytGetDataSetInfos'(R?s varchar(32)(sdbNames varchar(200)(sdbWhats varchar(200)(sdbWheres varchar(200)(sdbJoins varchar(200)(s tableNames varchar(80)(snotes varchar(120)(RARB(RCRB(RDsfloat(RFsfloat(RGsfloat(RHsfloat(RIsfloat(RJsfloat(RKsfloat(RLsfloat(RMs varchar(256)(RNs varchar(256)(s thresholdsfloat(s splitFracsfloat(s filterFracsfloat(s filterValsfloat(smodelFilterValsfloat(smodelFilterFracsfloat(snModelssint(s limitDepthsint(RPsint(s qBoundCounts varchar(3000)(sactivityBoundsValss varchar(200)(scmds varchar(500)( t__name__t __module__t__doc__RtbinaryTypeNameR[RkR~RR(((sW/public2/ftp/pub/ccp4/6.5/ccp4-6.5/lib/python2.7/site-packages/rdkit/ML/CompositeRun.pyR>~sL  % N(( RtrdkitRRRRt rdkit.DbaseRR=R>(((sW/public2/ftp/pub/ccp4/6.5/ccp4-6.5/lib/python2.7/site-packages/rdkit/ML/CompositeRun.pyts  i