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RDKit
Open-source cheminformatics and machine learning.
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11 #ifndef _RD_MOLTRANSFORMS_H_
12 #define _RD_MOLTRANSFORMS_H_
18 #include <Eigen/Dense>
69 Eigen::Vector3d &moments,
bool ignoreHs =
false,
bool force =
false,
70 const std::vector<double> *weights = NULL);
90 computePrincipalAxesAndMomentsFromGyrationMatrix(
92 Eigen::Vector3d &moments,
bool ignoreHs =
false,
bool force =
false,
93 const std::vector<double> *weights = NULL);
114 bool normalizeCovar =
false,
bool ignoreHs =
true);
135 bool normalizeCovar =
false,
bool ignoreHs =
true);
145 bool normalizeCovar =
false,
146 bool ignoreHs =
true);
150 unsigned int iAtomId,
151 unsigned int jAtomId);
156 unsigned int iAtomId,
157 unsigned int jAtomId,
162 unsigned int iAtomId,
163 unsigned int jAtomId,
164 unsigned int kAtomId);
168 unsigned int jAtomId,
unsigned int kAtomId) {
175 unsigned int iAtomId,
176 unsigned int jAtomId,
177 unsigned int kAtomId,
double value);
182 unsigned int jAtomId,
unsigned int kAtomId,
189 unsigned int iAtomId,
190 unsigned int jAtomId,
191 unsigned int kAtomId,
192 unsigned int lAtomId);
196 unsigned int jAtomId,
unsigned int kAtomId,
197 unsigned int lAtomId) {
198 return (180. /
M_PI *
206 unsigned int kAtomId,
unsigned int lAtomId,
double value);
211 unsigned int jAtomId,
unsigned int kAtomId,
212 unsigned int lAtomId,
double value) {
The class for representing atoms.
#define RDKIT_MOLTRANSFORMS_EXPORT