10 #ifndef _RD_MOLTRANSFORMS_H_ 11 #define _RD_MOLTRANSFORMS_H_ 39 bool ignoreHs =
true);
51 bool normalize =
false,
bool ignoreHs =
true);
71 bool normalizeCovar =
false,
bool ignoreHs =
true);
92 bool normalizeCovar =
false,
bool ignoreHs =
true);
102 bool ignoreHs =
true);
106 unsigned int jAtomId);
111 unsigned int jAtomId,
double value);
115 unsigned int jAtomId,
unsigned int kAtomId);
119 unsigned int jAtomId,
unsigned int kAtomId) {
126 unsigned int jAtomId,
unsigned int kAtomId,
double value);
131 unsigned int jAtomId,
unsigned int kAtomId,
138 unsigned int jAtomId,
unsigned int kAtomId,
139 unsigned int lAtomId);
143 unsigned int jAtomId,
unsigned int kAtomId,
144 unsigned int lAtomId) {
145 return (180. /
M_PI *
152 unsigned int jAtomId,
unsigned int kAtomId,
153 unsigned int lAtomId,
double value);
158 unsigned int jAtomId,
unsigned int kAtomId,
159 unsigned int lAtomId,
double value) {
A symmetric matrix class.
ROMol is a molecule class that is intended to have a fixed topology.
Includes a bunch of functionality for handling Atom and Bond queries.
The class for representing atoms.