#!/usr/bin/env python
# (C) 2022 Cadence Design Systems, Inc. (Cadence)
# All rights reserved.
# TERMS FOR USE OF SAMPLE CODE The software below ("Sample Code") is
# provided to current licensees or subscribers of Cadence products or
# SaaS offerings (each a "Customer").
# Customer is hereby permitted to use, copy, and modify the Sample Code,
# subject to these terms. Cadence 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 Cadence 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 Cadence be
# liable for any damages or liability in connection with the Sample Code
# or its use.
#############################################################################
# Creates a new 2D ring dictionary
#############################################################################
import sys
from openeye import oechem
def main(argv=[__name__]):
itf = oechem.OEInterface(InterfaceData, argv)
ifname = itf.GetString("-in")
ofname = itf.GetString("-ringdict")
ifs = oechem.oemolistream()
if not ifs.open(ifname):
oechem.OEThrow.Fatal("Unable to open %s for reading!" % ifname)
if not oechem.OEIs2DFormat(ifs.GetFormat()):
oechem.OEThrow.Fatal("Invalid input file format for 2D coordinates!")
ofs = oechem.oemolostream()
if not ofs.open(ofname):
oechem.OEThrow.Fatal("Unable to open %s for writing!" % ofname)
if ofs.GetFormat() != oechem.OEFormat_OEB:
oechem.OEThrow.Fatal("Output file has to be OEB format!")
opts = oechem.OE2DRingDictionaryCreatorOptions()
opts.SetRetainExistingBuiltInTemplates(itf.GetBool('-retain-built-in'))
ringdict = oechem.OE2DRingDictionary(opts)
dots = oechem.OEDots(10000, 100, "molecules")
for mol in ifs.GetOEGraphMols():
dots.Update()
ringdict.AddRings(mol)
nrrings = ringdict.NumRings()
oechem.OEThrow.Info("%d ring template(s) have been extracted!" % nrrings)
if nrrings != 0:
oechem.OEWrite2DRingDictionary(ofname, ringdict)
return 0
#############################################################################
# INTERFACE
#############################################################################
InterfaceData = """
!BRIEF [-in] [-ringdict]