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
Exemplo n.º 2
0
#!/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>