rdkit.Chem.rdtrajectory module

Module containing Trajectory and Snapshot objects

rdkit.Chem.rdtrajectory.ReadAmberTrajectory((str)fName, (Trajectory)traj) → int :

reads coordinates from an AMBER trajectory file into the Trajectory object; returns the number of Snapshot objects read in

C++ signature :

unsigned int ReadAmberTrajectory(std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >,RDKit::Trajectory {lvalue})

rdkit.Chem.rdtrajectory.ReadGromosTrajectory((str)fName, (Trajectory)traj) → int :

reads coordinates from a GROMOS trajectory file into the Trajectory object; returns the number of Snapshot objects read in

C++ signature :

unsigned int ReadGromosTrajectory(std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >,RDKit::Trajectory {lvalue})

class rdkit.Chem.rdtrajectory.Snapshot((AtomPairsParameters)arg1, (list)coordList[, (float)energy=0.0])

Bases: instance

A class which allows storing coordinates from a trajectory

Constructor;

coordList: list of floats containing the coordinates for this Snapshot; energy: the energy for this Snapshot.

C++ signature :

void* __init__(boost::python::api::object,boost::python::list {lvalue} [,double=0.0])

__init__( (AtomPairsParameters)arg1, (Snapshot)other) -> object :

Copy constructor

C++ signature :

void* __init__(boost::python::api::object,RDKit::Snapshot*)

GetEnergy((Snapshot)self) → float :

returns the energy for this Snapshot

C++ signature :

double GetEnergy(RDKit::Snapshot {lvalue})

GetPoint2D((Snapshot)self, (int)pointNum) → Point2D :

return the coordinates at pointNum as a Point2D object; requires the Trajectory dimension to be == 2

C++ signature :

RDGeom::Point2D GetPoint2D(RDKit::Snapshot {lvalue},unsigned int)

GetPoint3D((Snapshot)self, (int)pointNum) → Point3D :

return the coordinates at pointNum as a Point3D object; requires the Trajectory dimension to be >= 2

C++ signature :

RDGeom::Point3D GetPoint3D(RDKit::Snapshot {lvalue},unsigned int)

SetEnergy((Snapshot)self, (float)energy) → None :

sets the energy for this Snapshot

C++ signature :

void SetEnergy(RDKit::Snapshot {lvalue},double)

class rdkit.Chem.rdtrajectory.Trajectory((AtomPairsParameters)arg1, (int)dimension, (int)numPoints[, (list)snapshotList=[]])

Bases: instance

A class which allows storing Snapshots from a trajectory

Constructor;

dimension: dimensionality of this Trajectory’s coordinate tuples; numPoints: number of coordinate tuples associated to each Snapshot; snapshotList: list of Snapshot objects used to initialize the Trajectory (optional; defaults to []).

C++ signature :

void* __init__(boost::python::api::object,unsigned int,unsigned int [,boost::python::list=[]])

__init__( (AtomPairsParameters)arg1, (Trajectory)other) -> object :

Copy constructor

C++ signature :

void* __init__(boost::python::api::object,RDKit::Trajectory*)

AddConformersToMol((Trajectory)self, (Mol)mol[, (int)fromCid=-1[, (int)toCid=-1]]) → int :

adds conformations from the Trajectory to mol fromCid is the first Snapshot that will be added as a Conformer; defaults to -1 (first available) toCid is the last Snapshot that will be added as a Conformer; defaults to -1 (all)

C++ signature :

unsigned int AddConformersToMol(RDKit::Trajectory {lvalue},RDKit::ROMol {lvalue} [,int=-1 [,int=-1]])

AddSnapshot((Trajectory)self, (Snapshot)s) → int :

appends Snapshot s to this Trajectory; returns the zero-based index position of the added snapshot

C++ signature :

unsigned int AddSnapshot(RDKit::Trajectory {lvalue},RDKit::Snapshot)

Clear((Trajectory)self) → None :

removes all Snapshots from the Trajectory

C++ signature :

void Clear(RDKit::Trajectory {lvalue})

Dimension((Trajectory)self) → int :

returns the dimensionality of this Trajectory’s coordinate tuples

C++ signature :

unsigned int Dimension(RDKit::Trajectory {lvalue})

GetSnapshot((Trajectory)self, (int)snapshotNum) → Snapshot :

returns the Snapshot snapshotNum, where the latter is the zero-based index of the retrieved Snapshot

C++ signature :

RDKit::Snapshot* GetSnapshot(RDKit::Trajectory*,unsigned int)

InsertSnapshot((Trajectory)self, (int)snapshotNum, (Snapshot)s) → int :

inserts Snapshot s into the Trajectory at the position snapshotNum, where the latter is the zero-based index of the Trajectory’s Snapshot before which the Snapshot s will be inserted; returns the zero-based index position of the inserted snapshot

C++ signature :

unsigned int InsertSnapshot(RDKit::Trajectory {lvalue},unsigned int,RDKit::Snapshot)

NumPoints((Trajectory)self) → int :

returns the number of coordinate tuples associated to each Snapshot

C++ signature :

unsigned int NumPoints(RDKit::Trajectory {lvalue})

RemoveSnapshot((Trajectory)self, (int)snapshotNum) → int :

removes Snapshot snapshotNum from the Trajectory, where snapshotNum is the zero-based index of Snapshot to be removed

C++ signature :

unsigned int RemoveSnapshot(RDKit::Trajectory {lvalue},unsigned int)