RDKit
Open-source cheminformatics and machine learning.
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This is the complete list of members for RDKit::Trajectory, including all inherited members.
addConformersToMol(ROMol &mol, int from=-1, int to=-1) | RDKit::Trajectory | |
addSnapshot(const Snapshot &s) | RDKit::Trajectory | |
clear() | RDKit::Trajectory | inline |
dimension() const | RDKit::Trajectory | inline |
getSnapshot(unsigned int snapshotNum) const | RDKit::Trajectory | |
insertSnapshot(unsigned int snapshotNum, Snapshot s) | RDKit::Trajectory | |
numPoints() const | RDKit::Trajectory | inline |
removeSnapshot(unsigned int snapshotNum) | RDKit::Trajectory | |
size() const | RDKit::Trajectory | inline |
Trajectory(unsigned int dimension, unsigned int numPoints, SnapshotVect *snapshotVect=nullptr) | RDKit::Trajectory | |
Trajectory(const Trajectory &other) | RDKit::Trajectory |