11 #ifndef _RD_GASTEIGERPARAMS_H
12 #define _RD_GASTEIGERPARAMS_H
48 bool throwOnFailure =
false)
const {
49 std::pair<std::string, std::string> query(elem, mode);
50 std::map<std::pair<std::string, std::string>,
DOUBLE_VECT>::const_iterator
52 iter = d_paramMap.find(query);
53 if (iter != d_paramMap.end()) {
58 "ERROR: No Gasteiger Partial Charge parameters for Element: ";
65 d_paramMap.find(std::make_pair(std::string(
"X"), std::string(
"*")));
66 if (iter != d_paramMap.end()) {
70 "ERROR: Default Gasteiger Partial Charge parameters are missing";
80 std::map<std::pair<std::string, std::string>,
DOUBLE_VECT> d_paramMap;
static const GasteigerParams * getParams(const std::string ¶mData="")
DOUBLE_VECT getParams(std::string elem, std::string mode, bool throwOnFailure=false) const
GasteigerParams(std::string paramData="")
Class to allow us to throw a ValueError from C++ and have it make it back to Python.
#define RDKIT_PARTIALCHARGES_EXPORT
std::string additionalParamData
std::vector< double > DOUBLE_VECT