11 #ifndef _RD_MOLTRANSFORMS_H_ 12 #define _RD_MOLTRANSFORMS_H_ 18 #include <Eigen/Dense> 44 bool ignoreHs =
true);
66 Eigen::Matrix3d &axes,
67 Eigen::Vector3d &moments,
68 bool ignoreHs =
false,
bool force =
false,
69 const std::vector<double> *weights = NULL);
90 Eigen::Vector3d &moments,
bool ignoreHs =
false,
bool force =
false,
91 const std::vector<double> *weights = NULL);
112 bool normalizeCovar =
false,
bool ignoreHs =
true);
133 bool normalizeCovar =
false,
bool ignoreHs =
true);
143 bool ignoreHs =
true);
147 unsigned int jAtomId);
152 unsigned int jAtomId,
double value);
156 unsigned int jAtomId,
unsigned int kAtomId);
160 unsigned int jAtomId,
unsigned int kAtomId) {
167 unsigned int jAtomId,
unsigned int kAtomId,
double value);
172 unsigned int jAtomId,
unsigned int kAtomId,
179 unsigned int jAtomId,
unsigned int kAtomId,
180 unsigned int lAtomId);
184 unsigned int jAtomId,
unsigned int kAtomId,
185 unsigned int lAtomId) {
186 return (180. /
M_PI *
193 unsigned int jAtomId,
unsigned int kAtomId,
194 unsigned int lAtomId,
double value);
199 unsigned int jAtomId,
unsigned int kAtomId,
200 unsigned int lAtomId,
double value) {
#define RDKIT_MOLTRANSFORMS_EXPORT
The class for representing atoms.