besmarts.assign.hierarchy_assign_rdkit module

besmarts.assign.hierarchy_assign_rdkit

besmarts.assign.hierarchy_assign_rdkit.assign(hidx: smarts_hierarchy, root: tree_node, mol, indices, sorter)

besmarts.assign.hierarchy_assign_rdkit.assign_angles(hidx, root, mol, indices)

besmarts.assign.hierarchy_assign_rdkit.assign_atoms(hidx, root, mol, indices)

besmarts.assign.hierarchy_assign_rdkit.assign_bonds(hidx, root, mol, indices)

besmarts.assign.hierarchy_assign_rdkit.assign_outofplanes(hidx, root, mol, indices)

besmarts.assign.hierarchy_assign_rdkit.assign_torsions(hidx, root, mol, indices)

besmarts.assign.hierarchy_assign_rdkit.make_rdmol(pcp, smi)

besmarts.assign.hierarchy_assign_rdkit.smarts_hierarchy_assign(shier: smarts_hierarchy, gcd, smiles_list, topo) → smiles_assignment_group

besmarts.assign.hierarchy_assign_rdkit.smarts_hierarchy_assign_angles(shier: smarts_hierarchy, gcd, smiles)

besmarts.assign.hierarchy_assign_rdkit.smarts_hierarchy_assign_atoms(shier: smarts_hierarchy, gcd, smiles)

besmarts.assign.hierarchy_assign_rdkit.smarts_hierarchy_assign_bonds(shier: smarts_hierarchy, gcd, smiles)

class besmarts.assign.hierarchy_assign_rdkit.smarts_hierarchy_assign_ctx

Bases: object

gcd = None

hier = None

topo = None

besmarts.assign.hierarchy_assign_rdkit.smarts_hierarchy_assign_outofplanes(shier: smarts_hierarchy, gcd, smiles)

besmarts.assign.hierarchy_assign_rdkit.smarts_hierarchy_assign_smiles(smiles)

besmarts.assign.hierarchy_assign_rdkit.smarts_hierarchy_assign_torsions(shier: smarts_hierarchy, gcd, smiles)

class besmarts.assign.hierarchy_assign_rdkit.smarts_hierarchy_assignment_rdkit

Bases: smarts_hierarchy_assignment

assign(shier: smarts_hierarchy, gcd, smiles, topo)

assign_angles(shier: smarts_hierarchy, gcd, smiles)

assign_atoms(shier: smarts_hierarchy, gcd, smiles)

assign_bonds(shier: smarts_hierarchy, gcd, smiles)

assign_outofplanes(shier: smarts_hierarchy, gcd, smiles)

assign_torsions(shier: smarts_hierarchy, gcd, smiles)