Molecular

CG-Beads

Note

It is recommended to use the method from_bead_types() in cgexplore.molecular.BeadLibrary to create a cgexplore.molecular.CgBead instance. This will automatically assign element strings based on coordination numbers, avoiding double ups and simplifying the selection process.

• BeadLibrary

• CgBead

• string_to_atom_number

• periodic_table

Molecule containers

• Conformer

• SpindryConformer

• Ensemble

• Timestep

Precursors

These classes provide interfaces between stk and cgexplore. A cgexplore.molecular.Precursor contains an stk.BuildingBlock for molecule construction.

• Precursor

• FourC0Arm

• FourC1Arm

• ThreeC0Arm

• ThreeC1Arm

• ThreeC2Arm

• TwoC0Arm

• TwoC1Arm

• TwoC2Arm

• TwoC3Arm

For rotatable precursors:

• SixBead

For precursors with steric bulk:

• StericTwoC1Arm

• StericSixBead

• StericSevenBead

For precursors useful in random/algorithmic structure generation:

• GeneratedPrecursor

• PrecursorGenerator

• VaBene

• VaBeneGenerator

• check_fit