cgexplore.molecular¶

molecular package.

Classes

`BeadLibrary`	Define a library of beads used in a model.
`CgBead`
`Conformer`
`Ensemble`	Class to contain ensemble information.
`FourC0Arm`	A FourC0Arm Precursor.
`FourC1Arm`	A FourC1Arm Precursor.
`GeneratedPrecursor`
`LinearPrecursor`
`Precursor`	Define model precursors.
`PrecursorGenerator`	Generate custom Precursor based on a composition tuple.
`Single`	A single bead Precursor.
`SixBead`	A Precursor.
`SpindryConformer`
`SquarePrecursor`
`StericSevenBead`	A Precursor.
`StericSixBead`	A Precursor.
`StericTwoC1Arm`	A TwoC1Arm Precursor with a steric bead.
`ThreeC0Arm`	A ThreeC0Arm Precursor.
`ThreeC1Arm`	A ThreeC1Arm Precursor.
`ThreeC2Arm`	A ThreeC2Arm Precursor.
`Timestep`
`TrianglePrecursor`
`TwoC0Arm`	A TwoC0Arm Precursor.
`TwoC1Arm`	A TwoC1Arm Precursor.
`TwoC2Arm`	A TwoC2Arm Precursor.
`TwoC3Arm`	A TwoC3Arm Precursor.
`VaBene`
`VaBeneGenerator`	Generate custom Precursor based on vabene algorithm.

Functions

`check_fit`	Check if chromosome has an allowed topology.
`periodic_table`	Periodic table of elements.
`spd_to_stk`	Convert SpinDry molecule to stk molecule.
`string_to_atom_number`	Convert atom string to atom number.