def GetFragments(mol, minbonds, maxbonds):
from openeye import oegraphsim
frags = []
fptype = oegraphsim.OEGetFPType("Tree,ver=2.0.0,size=4096,bonds=%d-%d,atype=AtmNum,btype=Order"
% (minbonds, maxbonds))
for abset in oegraphsim.OEGetFPCoverage(mol, fptype, True):
fragatompred = oechem.OEIsAtomMember(abset.GetAtoms())
frag = oechem.OEGraphMol()
adjustHCount = True
oechem.OESubsetMol(frag, mol, fragatompred, adjustHCount)
oechem.OEFindRingAtomsAndBonds(frag)
frags.append(oechem.OEGraphMol(frag))
return frags
#!/usr/bin/env python
# (C) 2017 OpenEye Scientific Software Inc. All rights reserved.
#
# TERMS FOR USE OF SAMPLE CODE The software below ("Sample Code") is
# provided to current licensees or subscribers of OpenEye products or
# SaaS offerings (each a "Customer").
# Customer is hereby permitted to use, copy, and modify the Sample Code,
# subject to these terms. OpenEye claims no rights to Customer's
# modifications. Modification of Sample Code is at Customer's sole and
# exclusive risk. Sample Code may require Customer to have a then
# current license or subscription to the applicable OpenEye offering.
# THE SAMPLE CODE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
# EXPRESS OR IMPLIED. OPENEYE DISCLAIMS ALL WARRANTIES, INCLUDING, BUT
# NOT LIMITED TO, WARRANTIES OF MERCHANTABILITY, FITNESS FOR A
# PARTICULAR PURPOSE AND NONINFRINGEMENT. In no event shall OpenEye be
# liable for any damages or liability in connection with the Sample Code
# or its use.
from openeye import oechem
from openeye import oegraphsim
# @ <SNIPPET-COVERAGE>
mol = oechem.OEGraphMol()
oechem.OESmilesToMol(mol, "CCNCC")
fptype = oegraphsim.OEGetFPType(oegraphsim.OEFPType_Path)
unique = True
for idx, abset in enumerate(oegraphsim.OEGetFPCoverage(mol, fptype, unique)):
print("%2d %s" % ((idx + 1), "".join([str(a) for a in abset.GetAtoms()])))
# @ </SNIPPET-COVERAGE>