3D Geometry Builder#
- class autode.smiles.builder.Builder#
3D geometry builder:
Atoms: C, 4H H H Bonds: 4 x C-H --> C H H
- __init__()#
Coordinate builder initialised from a set of atoms and bonds connecting them. This builder should generate something reasonable that can be cleaned up with a forcefield
- build(atoms, bonds)#
Build a molecule by iterating through all the atoms adding it and each of it’s neighbours. i.e.
atoms = [C, H, H, H]
Add C at origin
Add all neighbours
Done
atoms = [C, C, C, 8xH]
Add C at origin
Add H3, C neighbours & update queued atoms to include the C that has been translated but needs it’s neighbours adding to it
- Parameters:
bonds (autode.smiles.SMILESBonds)
- property built#
Have all the atoms been shifted appropriately?
- property built_atom_idxs#
Atom indexes that have been built
- property canonical_atoms#
Generate canonical autodE atoms from this set
- property canonical_atoms_at_origin#
Canonical set of autodE atoms all located at the origin
- property max_ring_n#
Maximum ring size in this molecule
- property non_bonded_idx_matrix#
Generate a matrix of ones if atoms are non-bonded and zero if for self pairs or they are bonded
- set_atoms_bonds(atoms, bonds)#
From a list of SMILESAtoms, and SMILESBonds set the required attributes and convert all implicit hydrogens into explicit atoms
- Parameters:
bonds (auode.smiles.base.SMILESBonds)