Implementing the Chemical Identifier Resolver

credo-contrib-chemresolver.py

from credo.credoscript import *
from credo.contrib.chemidresolver import *

ca = ChemCompAdaptor()
rsvr = ChemIdResolver()

# GET THE SDF FILE OF LAPATINIB WITH 3D COORDINATES
molstring = rsvr.get_structure('lapatinib','sdf', get3d=True)

# GET THE USR MOMENTS FOR THE STRUCTURE
statement = "SELECT oeb_to_usr(openeye.string_to_mol('%s'))" % molstring
moments = engine.execute(statement).scalar()

# FETCH ALL CHEMICAL COMPONENTS SIMILAR TO 
hits = ca.fetch_all_by_usr_moments(moments, 
                                   limit=10, threshold=0.0, cat=True,
                                   ow=1,hw=0.2,rw=0.2,aw=0.2,dw=0.2)

print hits

[<ChemComp('FMM')>, 
 <ChemComp('B91')>, 
 <ChemComp('GGV')>, 
 <ChemComp('L64')>, 
 <ChemComp('705')>, 
 <ChemComp('A83')>,
 <ChemComp('146')>,
 <ChemComp('PHP')>,
 <ChemComp('N2A')>,
 <ChemComp('P39')>]