indigo, R-group decomposition with user specified query

indigo, R-group decomposition with user specified query.py

# the query may be passed by the user directly
# prepare query scaffold (e.g. '(R1)C1CC(R3)CCC1(R2)')
# scaffold = indigo.loadQueryMoleculeFromFile(r"D:/tmp/query_mol.mol")
scaffold = indigo.loadQueryMolecule('C1%91CCC%92CC%931.[*:1]%91.[*:2]%93.[*:3]%92 |$;;;;;;_R1;_R2;_R3$|')
# init decomposition
deco = indigo.createDecomposer(scaffold)
# load molecule
# if Br was H it would not match, even with implicit hydrogen atoms
# hence need to repeat with multiple queries with R groups removed
mol = indigo.loadMolecule('NC1CC(Br)CCC1(O)') #  
# create deco item
item = deco.decomposeMolecule(mol)
# iterate over all the decompositions
for q_match in item.iterateDecompositions():
    print('match')
    # get decomposed molecule (current match)
    rg_mol = q_match.decomposedMoleculeWithRGroups()
    # print structure
    print(rg_mol.smiles())