15.4 Generic Tripos Type Functions

OETriposTypeName
OETriposTypeElement
OETriposTypeIndex

The next example creates a caffeine molecule from SMILES, adds hydrogens explicitly, assigns Tripos atom names and typenames and prints them all out.

# ch15-1.py
from openeye.oechem import *

mol = OECreateOEMol()
caffeine = 'Cn1cnc2n(C)c(=O)n(C)c(=O)c12'
OEParseSmiles(mol, caffeine)
mol.SetTitle('caffeine')

print '#atoms=',mol.NumAtoms()

# add explicit hydrogens
OEAddExplicitHydrogens(mol)
print '#atoms=',mol.NumAtoms()

# now loop over atoms, printing their atomic number
for atom in mol.GetAtoms():
    print atom.GetAtomicNum(),
print

# assign tripos atom names and types
OETriposAtomNames(mol)
OETriposAtomTypeNames(mol)

# now loop over atoms, printing their name
for atom in mol.GetAtoms():
    print atom.GetName(),
print

# now loop over heavy atoms, printing their types
for atom in mol.GetAtoms():
    if atom.GetAtomicNum()!=1:
        print atom.GetType(),
print

				OEChem - Python Theory Manual Version 1.3.1

				OEChem - Python Theory Manual Version 1.3.1