//--
// [rad] used to make look like descriptors are part of the molecule
bool ClassCondition::ProcessDescriptor(OpenBabel::OBMol* pMolecule)
{
std::vector<OpenBabel::OBGenericData*>::iterator iter_data;
std::string sQualityName, sQualityValue;
OpenBabel::OBPairData* pAuxData;
std::istringstream ssConv;
int iValue;
double dValue;
for(iter_data = pMolecule->BeginData(); iter_data != pMolecule->EndData(); iter_data++)
{
// [rad] Take care of PairData only for now
if(1 == (*iter_data)->GetDataType())
{
pAuxData = (OpenBabel::OBPairData*)(*iter_data);
sQualityName = pAuxData->GetAttribute();
sQualityValue = pAuxData->GetValue();
if(!sQualityName.compare("PUBCHEM_COMPOUND_CID") && !m_sOn.compare("MOLECULE_PUBCHEM_COMPOUND_CID"))
{
ssConv.str(sQualityValue);
ssConv >> iValue;
return(ProcessInt(iValue));
}
else if(!sQualityName.compare("PUBCHEM_CACTVS_HBOND_ACCEPTOR") && !m_sOn.compare("MOLECULE_PUBCHEM_CACTVS_HBOND_ACCEPTOR"))
/*
* Routine: ProcessSet
* Purpose: Read distribution settings
* Algorithm:
* Data Structures:
*
* Params:
* Returns:
* Called By:
* Calls:
* Assumptions:
* Side Effects:
* TODO: None
*
* NOTE: if QERR_SYNTAX can be a valid return value, we have a problem.
*/
int
ProcessSet (char *stmt, token_t * tokens)
{
int nRetCode = 0,
i;
char *cp = NULL;
cp = SafeStrtok (NULL, " \t=");
switch (i = FindToken (cp))
{
case TKN_WEIGHTS:
cp = SafeStrtok (NULL, " \t"); /* discard = */
pCurrentIndexEntry->w_width = ProcessInt (stmt, tokens);
if (pCurrentIndexEntry->w_width == QERR_SYNTAX)
nRetCode = QERR_RANGE_ERROR;
else
{
if (pCurrentIndexEntry->w_width > nMaxWeightWidth)
{
arWeights = (int *) REALLOC (arWeights,
pCurrentIndexEntry->w_width *
sizeof (int));
if (arWeights == NULL)
nRetCode = QERR_NO_MEMORY;
}
else
nMaxWeightWidth = pCurrentIndexEntry->w_width;
}
pCurrentIndexEntry->dist->weight_sets =
(int **) MALLOC (pCurrentIndexEntry->w_width * sizeof (int *));
if (pCurrentIndexEntry->dist->weight_sets == NULL)
nRetCode = QERR_NO_MEMORY;
memset(pCurrentIndexEntry->dist->weight_sets, 0, pCurrentIndexEntry->w_width * sizeof(int *));
break;
case TKN_TYPES:
pCurrentIndexEntry->v_width = ProcessTypes (stmt, tokens);
if (pCurrentIndexEntry->v_width == QERR_SYNTAX)
nRetCode = QERR_RANGE_ERROR;
else
{
if (pCurrentIndexEntry->v_width > nMaxValueWidth)
{
arValues =
(char **) REALLOC (arValues,
pCurrentIndexEntry->v_width *
sizeof (char *));
arValueLengths =
(int *) REALLOC (arValueLengths,
pCurrentIndexEntry->v_width *
sizeof (int));
}
if (arValues == NULL || arValueLengths == NULL)
nRetCode = QERR_NO_MEMORY;
else
{
for (i=nMaxValueWidth; i < pCurrentIndexEntry->v_width; i++)
{
arValueLengths[i] = 0;
arValues[i] = NULL;
}
nMaxValueWidth = pCurrentIndexEntry->v_width;
}
}
pCurrentIndexEntry->dist->value_sets =
(int **) MALLOC (pCurrentIndexEntry->v_width * sizeof (int *));
if (pCurrentIndexEntry->dist->value_sets == NULL)
nRetCode = QERR_NO_MEMORY;
memset(pCurrentIndexEntry->dist->value_sets, 0, pCurrentIndexEntry->v_width * sizeof(int *));
break;
case TKN_NAMES:
if ((pCurrentIndexEntry->v_width <= 0) || (pCurrentIndexEntry->w_width <= 0))
return(QERR_NAMES_EARLY);
pCurrentIndexEntry->name_space = ProcessNames(stmt, tokens);
break;
default:
nRetCode = QERR_SYNTAX;
}
return (nRetCode);
}
