# # 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 mol = oechem.OEGraphMol() oechem.OESmilesToMol(mol, "c1ccccc1") # @ <SNIPPET> screen = oechem.OESubSearchScreen() oechem.OEMakeSubSearchTargetScreen(screen, mol, oechem.OESubSearchScreenType_MDL) stype = screen.GetScreenType() print(stype.GetScreenTypeString()) print(stype.GetVersionString()) print(stype.GetName()) # @ </SNIPPET>
# 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 # @ <SNIPPET> mol = oechem.OEGraphMol() oechem.OESmilesToMol(mol, "c1ccccc1") screenA = oechem.OESubSearchScreen() oechem.OEMakeSubSearchTargetScreen(screenA, mol, oechem.OESubSearchScreenType_Molecule) screenB = oechem.OESubSearchScreen() oechem.OEMakeSubSearchTargetScreen(screenB, mol, screenA.GetScreenType()) # @ </SNIPPET> if (oechem.OESameSubSearchScreenTypes(screenA, screenB)): print("same screen types") else: print("different screen types")
$$$$ ''' ifs = oechem.oemolistream() ifs.SetFormat(oechem.OEFormat_MDL) ifs.openstring(mdlquery) # @ <SNIPPET> qmol = oechem.OEQMol() queryopts = oechem.OEMDLQueryOpts_Default | oechem.OEMDLQueryOpts_SuppressExplicitH oechem.OEReadMDLQueryFile(ifs, qmol, queryopts) qscreen = oechem.OESubSearchScreen() if not oechem.OEMakeSubSearchQueryScreen(qscreen, qmol, oechem.OESubSearchScreenType_MDL): print("query MDL screen cannot be generated") tmol = oechem.OEGraphMol() oechem.OESmilesToMol(tmol, "c1c[nH]cc1") tscreen = oechem.OESubSearchScreen() if not oechem.OEMakeSubSearchTargetScreen(tscreen, tmol, oechem.OESubSearchScreenType_MDL): print("target MDL screen cannot be generated") # @ </SNIPPET> if oechem.OEScreen(qscreen, tscreen): print("screen match") else: print("no match")
# 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 # @ <SNIPPET> qmol = oechem.OEQMol() oechem.OEParseSmarts(qmol, "c1cc[o,n,s]c1") qscreen = oechem.OESubSearchScreen() oechem.OEMakeSubSearchQueryScreen(qscreen, qmol, oechem.OESubSearchScreenType_SMARTS) tmol = oechem.OEGraphMol() oechem.OEParseSmiles(tmol, "c1ccoc1") tscreen = oechem.OESubSearchScreen() oechem.OEMakeSubSearchTargetScreen(tscreen, tmol, oechem.OESubSearchScreenType_SMARTS) ss = oechem.OESubSearch(qmol) if oechem.OEScreen(qscreen, tscreen): if ss.SingleMatch(tmol): print("match") else: print("false positive match") else: print("no match") # @ </SNIPPET>