11 #ifndef __CHEMICALFEATUREDEF_H_02122004_1750__
12 #define __CHEMICALFEATUREDEF_H_02122004_1750__
20 #include <boost/shared_ptr.hpp>
23 class MolChemicalFeatureDef;
34 std::vector<double>::iterator
beginWeights() {
return d_weights.begin(); };
35 std::vector<double>::iterator
endWeights() {
return d_weights.end(); };
38 return d_weights.begin();
41 return d_weights.end();
45 d_weights.insert(d_weights.begin(), weights.begin(), weights.end());
46 if (getPattern() && d_weights.size() != getPattern()->getNumAtoms()) {
48 " pattern->getNumAtoms() != len(feature weight vector)");
52 const std::string &
getFamily()
const {
return d_family; };
53 const std::string &
getType()
const {
return d_type; };
54 const std::string &
getSmarts()
const {
return d_smarts; };
56 void normalizeWeights();
64 boost::shared_ptr<ROMol> dp_pattern;
65 std::vector<double> d_weights;