rdkit.Chem.rdMolTransforms module¶
Module containing functions to perform 3D operations like rotate and translate conformations
- rdkit.Chem.rdMolTransforms.CanonicalizeConformer((Conformer)conf[, (Point3D)center=None[, (bool)normalizeCovar=False[, (bool)ignoreHs=True]]]) None : ¶
- Canonicalize the orientation of a conformer so that its principal axes
around the specified center point coincide with the x, y, z axes
- ARGUMENTS:
conf : conformer of interest
- centeroptionally center point about which the principal axes are computed
if not specified the centroid of the conformer will be used
normalizeCovar : Optionally normalize the covariance matrix by the number of atoms
- C++ signature :
void CanonicalizeConformer(RDKit::Conformer {lvalue} [,RDGeom::Point3D const*=None [,bool=False [,bool=True]]])
- rdkit.Chem.rdMolTransforms.CanonicalizeMol((Mol)mol[, (bool)normalizeCovar=False[, (bool)ignoreHs=True]]) None : ¶
Loop over the conformers in a molecule and canonicalize their orientation
- C++ signature :
void CanonicalizeMol(RDKit::ROMol {lvalue} [,bool=False [,bool=True]])
- rdkit.Chem.rdMolTransforms.ComputeCanonicalTransform((Conformer)conf[, (Point3D)center=None[, (bool)normalizeCovar=False[, (bool)ignoreHs=True]]]) object : ¶
- Compute the transformation required aligna conformer so that
the principal axes align up with the x,y, z axes The conformer itself is left unchanged
- ARGUMENTS:
conf : the conformer of interest
center : optional center point to compute the principal axes around (defaults to the centroid)
normalizeCovar : optionally normalize the covariance matrix by the number of atoms
- C++ signature :
_object* ComputeCanonicalTransform(RDKit::Conformer [,RDGeom::Point3D const*=None [,bool=False [,bool=True]]])
- rdkit.Chem.rdMolTransforms.ComputeCentroid((Conformer)conf[, (bool)ignoreHs=True[, (_vectd)weights=None]]) Point3D : ¶
- Compute the centroid of the conformation - hydrogens are ignored and no attention
is paid to the difference in sizes of the heavy atoms; however, an optional vector of weights can be passed.
- C++ signature :
RDGeom::Point3D ComputeCentroid(RDKit::Conformer [,bool=True [,std::vector<double, std::allocator<double> > const*=None]])
- rdkit.Chem.rdMolTransforms.ComputePrincipalAxesAndMoments((Conformer)conf[, (bool)ignoreHs=True[, (AtomPairsParameters)weights=None]]) object : ¶
- Compute principal axes and moments of inertia for a conformer
These values are calculated from the inertia tensor: Iij = - sum_{s=1..N}(w_s * r_{si} * r_{sj}) i != j Iii = sum_{s=1..N} sum_{j!=i} (w_s * r_{sj} * r_{sj}) where the coordinates are relative to the center of mass.
- ARGUMENTS:
conf : the conformer of interest
ignoreHs : if True, ignore hydrogen atoms
weights : if present, used to weight the atomic coordinates
Returns a (principal axes, principal moments) tuple
- C++ signature :
_object* ComputePrincipalAxesAndMoments(RDKit::Conformer [,bool=True [,boost::python::api::object=None]])
- rdkit.Chem.rdMolTransforms.ComputePrincipalAxesAndMomentsFromGyrationMatrix((Conformer)conf[, (bool)ignoreHs=True[, (AtomPairsParameters)weights=None]]) object : ¶
- Compute principal axes and moments from the gyration matrix of a conformer
These values are calculated from the gyration matrix/tensor: Iij = sum_{s=1..N}(w_s * r_{si} * r_{sj}) i != j Iii = sum_{s=1..N} sum_{t!=s}(w_s * r_{si} * r_{ti}) where the coordinates are relative to the center of mass.
- ARGUMENTS:
conf : the conformer of interest
ignoreHs : if True, ignore hydrogen atoms
weights : if present, used to weight the atomic coordinates
Returns a (principal axes, principal moments) tuple
- C++ signature :
_object* ComputePrincipalAxesAndMomentsFromGyrationMatrix(RDKit::Conformer [,bool=True [,boost::python::api::object=None]])
- rdkit.Chem.rdMolTransforms.GetAngleDeg((Conformer)conf, (int)iAtomId, (int)jAtomId, (int)kAtomId) float : ¶
Returns the angle in degrees between atoms i, j, k
- C++ signature :
double GetAngleDeg(RDKit::Conformer,unsigned int,unsigned int,unsigned int)
- rdkit.Chem.rdMolTransforms.GetAngleRad((Conformer)conf, (int)iAtomId, (int)jAtomId, (int)kAtomId) float : ¶
Returns the angle in radians between atoms i, j, k
- C++ signature :
double GetAngleRad(RDKit::Conformer,unsigned int,unsigned int,unsigned int)
- rdkit.Chem.rdMolTransforms.GetBondLength((Conformer)conf, (int)iAtomId, (int)jAtomId) float : ¶
Returns the bond length in angstrom between atoms i, j
- C++ signature :
double GetBondLength(RDKit::Conformer,unsigned int,unsigned int)
- rdkit.Chem.rdMolTransforms.GetDihedralDeg((Conformer)conf, (int)iAtomId, (int)jAtomId, (int)kAtomId, (int)lAtomId) float : ¶
Returns the dihedral angle in degrees between atoms i, j, k, l
- C++ signature :
double GetDihedralDeg(RDKit::Conformer,unsigned int,unsigned int,unsigned int,unsigned int)
- rdkit.Chem.rdMolTransforms.GetDihedralRad((Conformer)conf, (int)iAtomId, (int)jAtomId, (int)kAtomId, (int)lAtomId) float : ¶
Returns the dihedral angle in radians between atoms i, j, k, l
- C++ signature :
double GetDihedralRad(RDKit::Conformer,unsigned int,unsigned int,unsigned int,unsigned int)
- rdkit.Chem.rdMolTransforms.SetAngleDeg((Conformer)conf, (int)iAtomId, (int)jAtomId, (int)kAtomId, (float)value) None : ¶
Sets the angle in degrees between atoms i, j, k; all atoms bonded to atom k are moved
- C++ signature :
void SetAngleDeg(RDKit::Conformer {lvalue},unsigned int,unsigned int,unsigned int,double)
- rdkit.Chem.rdMolTransforms.SetAngleRad((Conformer)conf, (int)iAtomId, (int)jAtomId, (int)kAtomId, (float)value) None : ¶
Sets the angle in radians between atoms i, j, k; all atoms bonded to atom k are moved
- C++ signature :
void SetAngleRad(RDKit::Conformer {lvalue},unsigned int,unsigned int,unsigned int,double)
- rdkit.Chem.rdMolTransforms.SetBondLength((Conformer)conf, (int)iAtomId, (int)jAtomId, (float)value) None : ¶
Sets the bond length in angstrom between atoms i, j; all atoms bonded to atom j are moved
- C++ signature :
void SetBondLength(RDKit::Conformer {lvalue},unsigned int,unsigned int,double)
- rdkit.Chem.rdMolTransforms.SetDihedralDeg((Conformer)conf, (int)iAtomId, (int)jAtomId, (int)kAtomId, (int)lAtomId, (float)value) None : ¶
Sets the dihedral angle in degrees between atoms i, j, k, l; all atoms bonded to atom l are moved
- C++ signature :
void SetDihedralDeg(RDKit::Conformer {lvalue},unsigned int,unsigned int,unsigned int,unsigned int,double)
- rdkit.Chem.rdMolTransforms.SetDihedralRad((Conformer)conf, (int)iAtomId, (int)jAtomId, (int)kAtomId, (int)lAtomId, (float)value) None : ¶
Sets the dihedral angle in radians between atoms i, j, k, l; all atoms bonded to atom l are moved
- C++ signature :
void SetDihedralRad(RDKit::Conformer {lvalue},unsigned int,unsigned int,unsigned int,unsigned int,double)
- rdkit.Chem.rdMolTransforms.TransformConformer((Conformer)conf, (AtomPairsParameters)trans) None : ¶
Transform the coordinates of a conformer
- C++ signature :
void TransformConformer(RDKit::Conformer {lvalue},boost::python::api::object)