10 #ifndef _RD_MOLTRANSFORMS_H_ 11 #define _RD_MOLTRANSFORMS_H_ 67 bool normalizeCovar=
false,
84 bool normalizeCovar=
false,
bool ignoreHs=
true);
96 unsigned int iAtomId,
unsigned int jAtomId);
101 unsigned int iAtomId,
unsigned int jAtomId,
double value);
105 unsigned int iAtomId,
unsigned int jAtomId,
unsigned int kAtomId);
109 unsigned int iAtomId,
unsigned int jAtomId,
unsigned int kAtomId) {
116 unsigned int jAtomId,
unsigned int kAtomId,
double value);
121 unsigned int jAtomId,
unsigned int kAtomId,
double value) {
127 unsigned int jAtomId,
unsigned int kAtomId,
unsigned int lAtomId);
131 unsigned int jAtomId,
unsigned int kAtomId,
unsigned int lAtomId) {
138 unsigned int jAtomId,
unsigned int kAtomId,
unsigned int lAtomId,
double value);
143 unsigned int jAtomId,
unsigned int kAtomId,
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.