#!/usr/bin/env python
# (C) 2025 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.


from openeye import oechem
from openeye import oesaiph


def main(argv=[__name__]):
    if len(argv) != 2:
        oechem.OEThrow.Usage("%s <fileName>" % argv[0])

    schema = oechem.OERecord()
    f1 = oechem.OEField("Molecule", oechem.Types.Chem.Mol)
    f1.set_meta(oechem.OEFieldMeta(options=[oechem.Meta.Hints.Chem.SMILES]))
    f2 = oechem.OEField("External_ID", oechem.Types.String)
    f3 = oechem.OEField("SAU Gyr IC50 (µM)", oechem.Types.Range)
    schema.add_field(f1)
    schema.add_field(f2)
    schema.add_field(f3)

    converter = oesaiph.OEMolFileConverter()
    options = oesaiph.OEMolConversionOptions()
    options.SetSchemaRecord(schema)
    converter.Open(sys.argv[1], options)

    record = oechem.OEMolRecord()
    recList = []
    while(converter.GetNextRecord(record) == oesaiph.Success):
        recList.append(record)
        record = oechem.OEMolRecord()
        

if __name__ == "__main__":
    import sys
    sys.exit(main(sys.argv))