RDKit
Open-source cheminformatics and machine learning.
Trajectory.h File Reference
#include <vector>
#include "Snapshot.h"

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Classes

class  RDKit::Trajectory
 

Namespaces

 RDKit
 Includes a bunch of functionality for handling Atom and Bond queries.
 

Functions

unsigned int RDKit::readAmberTrajectory (const std::string &fName, Trajectory &traj)
 Reads coordinates from an AMBER trajectory file into the traj Trajectory object. More...
 
unsigned int RDKit::readGromosTrajectory (const std::string &fName, Trajectory &traj)
 Reads coordinates from a GROMOS trajectory file into the traj Trajectory object. More...