List of MolStructure.StructureEnsembles
More the centre of mass of input coordinates to the origin. .. describe:: Input
List of List of Floats (x,z,y coords)
List of List of Floats (x,z,y coords)
Move the input structures’ centre of mass to the origin. .. describe:: Input
List of MolStructure.StructureEnsembles
None
MolStructure.StructureEnsemble, MolStructure.StructureEnsemble, Boolean
Float (overall RMSD), Dict: MolSystem.Residue –> RMSD
Find the best matching CCPN atom name in a residue for the input atom name in the input naming system Will try other naming systems if the input one doesn’t work
Word (imported atom name), MolSystem.Residue, Word (ChemComp.NamingSystem.name), List of MolSystem.Atoms
Word (MolSystem.Atom.name)
Find the coordinates corresponsing to an NMR atom set in a given model of a given structure structure. The model defaults to an arbitrary one if none is specified.
Nmr.AtomSet, MolStructure.StructureEnsemble, MolStructure.Model
List of List of Floats (x,y,z for each atom)
Float
Find the distance between two atom sets in a specified structure or ensemble of structures. Distances for multi atom atom sets are calculated using the NOE sum method by default. A model may be specified if the structure ensemble has many models, otherwise all models in the ensemble will be considered and an avergate distance is returned. The method can be either “noe” for NOE sum, “min” for minimum distance or “max” for maximum distance.
Nmr.AtomSet, Nmr.AtomSet, MolStructure.StructureEnsemble, MolStructure.Model or None, Word
Float (distance)
Word (Molecule.MolResidue.ccpCodes)
Word (Molecule.Molecule.molType)
List of MolSystem.Residues, List of List of Words (imported atom names)
Word (ChemAtomSysName.namingSystem)
Find the center of mass of data model coordinates. (Uss atomic weights) .. describe:: Input
List of MolStructure.Coords
List of Floats (x,y,z centre of mass)
Find the mean position of data model coordinates. .. describe:: Input
List of MolStructure.Coords
List of Floats (x,y,z coords of mean)
Find the mean position of input coordinates of multiple structures. .. describe:: Input
List of List of List of Floats (x,y,z per atom per structure)
List of List of Floats (mean x,y,z per atom)
MolStructure.Residue, Boolean, MolStructure.Model
2-List of Floats (Phi, Psi)
List of List of List of Floats (x,y,z per atom per structure)
Float
MolStructure.StructureEnsemble, MolStructure.Model, List of Strings
List of List of MolStructure.Coords (1st list per atom 2nd per model)
MolSystem.MolSystem, String (File Name), String (file type)
MolStructure.StructureEmsemble
MolStructure.StructureEmsemble
None
String (file name), fileType (‘cns’ or ‘pdb’)
Dictionary
String (file name)
Dictionary
Dictionary, MolSystem.MolSystem, Boolean
MolStructures.StructureEnsemble
Move data model coordinates according to a vactor. .. describe:: Input
List of MolStructure.Coords, List of Floats (translation vector)
List of MolStructure.Coords