bbpreparedΒΆ

New bbprepared module.

Classes

ClosestFGs

Modify a building block.

Conformer

DitopicFitter

Get the conformer best for binding as ditopic linker.

EnergyCalculator

Ensemble

FurthestFGs

Modify a building block.

MinimiseAngle

Get the molecule with the min/max of a target angle.

Modifier

Modify a building block.

Optimiser

PanelBuildingBlock

Planarfy

Get the most planar molecule in an ensemble.

Process

Get the conformer that minimises some property.

RandomFGs

Modify a building block.

ReorientC1Panel

Modify a building block.

ReorientC2Panel

Modify a building block.

ReorientPanel

TargetProcess

Get the conformer closest to some target property.

TargetTorsion

Get the molecule with the closest torsion to the target.

Modules

generators

generators package.

selectors

selectors package.