#!/usr/bin/env python3
__version__ = '0.1'
__doc__ = """
Command line interface to RDKit to params.
NB. For most applications, the website is better.
"""
from typing import *
import argparse
# ======================================================================================================================
from .. import Params
[docs]def smiles():
parser = argparse.ArgumentParser(description=self.__doc__)
parser.add_argument('smiles', type=str, help='SMILES string to convert. If unfamiliar, see Wikipedia.')
parser.add_argument('-n', '--name', type=str, help='Three letter code.')
parser.add_argument('-o', '--output', type=str, help='Output params file')
parser.add_argument('-o', '--pdb', type=str, help='Output pdb file')
args = parser.parse_args()
p = Params.from_smiles(args.smiles,
name=args.name if args.name else 'LIG'
)
# params
if args.output:
p.dump(args.output)
else:
print(p.dumps())
# pdb
if args.pdb:
p.dump_pdb(args.pdb)
if __name__ == '__main__':
smiles()