def PrintTanimoto(molA, molB, minb, maxb):
fpA = oegraphsim.OEFingerPrint()
fpB = oegraphsim.OEFingerPrint()
numbits = 2048
atype = oegraphsim.OEFPAtomType_DefaultPathAtom
btype = oegraphsim.OEFPBondType_DefaultPathBond
oegraphsim.OEMakePathFP(fpA, molA, numbits, minb, maxb, atype, btype)
oegraphsim.OEMakePathFP(fpB, molB, numbits, minb, maxb, atype, btype)
print("Tanimoto(A,B) = %.3f" % oegraphsim.OETanimoto(fpA, fpB))
def PrintTanimoto(molA, molB, atype, btype):
fpA = oegraphsim.OEFingerPrint()
fpB = oegraphsim.OEFingerPrint()
numbits = 2048
minb = 0
maxb = 5
oegraphsim.OEMakePathFP(fpA, molA, numbits, minb, maxb, atype, btype)
oegraphsim.OEMakePathFP(fpB, molB, numbits, minb, maxb, atype, btype)
print("Tanimoto(A,B) = %.3f" % oegraphsim.OETanimoto(fpA, fpB))
# 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
mol = oechem.OEGraphMol()
oechem.OESmilesToMol(mol, "c1ccccc1")
# @ <SNIPPET-MAKE-FP>
fpA = oegraphsim.OEFingerPrint()
oegraphsim.OEMakePathFP(fpA, mol)
fpB = oegraphsim.OEFingerPrint()
oegraphsim.OEMakeFP(fpB, mol, fpA.GetFPTypeBase())
# @ </SNIPPET-MAKE-FP>
if oegraphsim.OEIsSameFPType(fpA, fpB):
print("same fingerprint types")
else:
print("different fingerprint types")
# 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 mol = oechem.OEGraphMol() oechem.OESmilesToMol(mol, "c1ccccc1") # @ <SNIPPET-MAKE-PATH-1> fp = oegraphsim.OEFingerPrint() oegraphsim.OEMakePathFP(fp, mol) # @ </SNIPPET-MAKE-PATH-1> print(fp.GetFPTypeBase().GetFPTypeString()) # @ <SNIPPET-MAKE-PATH-2> oegraphsim.OEMakeFP(fp, mol, oegraphsim.OEFPType_Path) # @ </SNIPPET-MAKE-PATH-2> print(fp.GetFPTypeBase().GetFPTypeString()) # @ <SNIPPET-MAKE-PATH-3> numbits = 1024 minbonds = 0 maxbonds = 5 oegraphsim.OEMakePathFP(fp, mol, numbits, minbonds, maxbonds,