#!/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.
#############################################################################
# Extract the number of Lipinski violations from the table output
#############################################################################
import sys
from openeye import oechem
from openeye import oemolprop
def main(argv=[__name__]):
itf = oechem.OEInterface(InterfaceData)
oemolprop.OEConfigureFilterParams(itf)
if not oechem.OEParseCommandLine(itf, argv):
oechem.OEThrow.Fatal("Unable to interpret command line!")
iname = itf.GetString("-in")
ifs = oechem.oemolistream()
if not ifs.open(iname):
oechem.OEThrow.Fatal("Cannot open input file!")
ftype = oemolprop.OEGetFilterType(itf)
filt = oemolprop.OEFilter(ftype)
ver = itf.GetInt("-verbose")
oechem.OEThrow.SetLevel(ver)
ostr = oechem.oeosstream()
pwnd = False
filt.SetTable(ostr, pwnd)
headers = ostr.str().split(b'\t')
ostr.clear() # remove the header row from the stream
for mol in ifs.GetOEGraphMols():
filt(mol)
fields = ostr.str().decode("UTF-8").split('\t')
ostr.clear() # remove this row from the stream
tmpdct = dict(zip(headers, fields))
print(mol.GetTitle(), tmpdct[b"Lipinski violations"])
#############################################################################
# INTERFACE
#############################################################################
InterfaceData = '''
!BRIEF [-in] [-verbose]
!CATEGORY "input/output options :"
!PARAMETER -in
!ALIAS -i
!TYPE string
!REQUIRED true
!KEYLESS 1
!VISIBILITY simple
!BRIEF Input filename
!END
!END
!CATEGORY "other options :"
!PARAMETER -verbose
!TYPE int
!REQUIRED false
!LEGAL_RANGE 2 5
!DEFAULT 4
!VISIBILITY simple
!BRIEF Error level of messages
!DETAIL
2 is Verbose
3 is Info
4 is Warning
5 is Error
!END
!END
'''
if __name__ == "__main__":
sys.exit(main(sys.argv))