generic_test_script.py

#!/usr/bin/env python3
"""
Testing Script
--------------

Script used to test various the module during development.  Not for general distribution.  Successful code is
implemented elsewhere.

Modifications:

 - D.F. Hampshire 2017
"""

import cProfile
import time

from rinchi_tools import Matcher, Molecule


def get_aldols():
    tstart = time.time()
    ethanal = 'InChI=1S/C2H4O/c1-2-3/h2H,1H3'
    aldol = 'InChI=1S/C4H8O2/c1-4(6)2-3-5/h3-4,6H,2H2,1H3'
    fmdh = 'InChI=1S/CH2O/c1-2/h1H2'
    crt = 'InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3/b3-2+'
    p = "InChI=1S/P"
    i = 'InChI=1S/C2H4/c1-2/h1-2H2'
    aldol2 = 'InChI=1S/C4H8O2/c1-4(6)2-3-5/h3-4,6H,2H2,1H3'
    dic = 'InChI=1S/C4H6O2/c1-4(6)2-3-5/h3H,2H2,1H3'
    a = 'InChI=1S/C14H20O2/c1-9(16)14(8-15)6-5-11-7-10-3-2-4-12(10)13(11)14/h8,10-13H,2-7H2,1H3'
    #c2 = 'InChI=1S/C5H10O2/c1-4(6)3-5(2)7/h4,6H,3H2,1-2H3'
    #d = 'InChI=1S/C6H12O/c1-4-6(3)5(2)7-6/h5H,4H2,1-3H3/t5-,6-/m0/s1'
    #r = 'InChI=1S/C10H8/c1-2-6-1-8-4-3-7-9(10)5-1/h1-8H'
    #m = 'InChI=1S/C15H20N2O2/c18-13-11-17(10-12-4-2-1-3-5-12)9-7-15(13)6-8-16-14(15)19/h1-5,13,18H,6-11H2,(H,16,19)'
    #bd = 'InChI=1S/C4H6/c1-3-4-2/h3-4H,1-2H2'
    #ch = 'InChI=1S/C6H10/c1-2-4-6-5-3-1/h1-2H,3-6H2'
    #r2 = Reaction('RInChI=1.00.1S/C3H6O/c1-3(2)4/h1-2H3<>C6H12O2/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3/d+')
    #print(r2)
    # '11H2,(H,16,19)<>C17H20N2O3/c1-2-22-16(21)17(8-10-18)9-11-19(13-15(17)20)12-14-6-4-3-5-7-14/h3-7H,2,8-9,11-13H2,'
    # '1H3!CH4O/c1-2/h2H,1H3!H2/h1H<>C2H4O2/c1-2(3)4/h1H3,(H,3,4)!O.Pt/d-')
    #e1 = Molecule(e)
    #c1 = Molecule(c2)
    # print(c1.get_ring_count())(H,16,19)
    # print(vars(m1), vars(c1),c1[1])
    # r = Reaction('RInChI=1.00.1S/C16H19ClSi/c1-16(2,3)18(17,14-10-6-4-7-11-14)15-12-8-5-9-13-15/h4-13H,1-3H3!C3H4N2'
    # '/c1-2-5-3-4-1/h1-3H,(H,4,5)!C5H9NO2/c7-4-1-2-6-5(8)3-4/h4,7H,1-3H2,(H,6,8)<>C21H27NO2Si/c1-21(2,3)25(18-10-6-4-7'
    # '-11-18,19-12-8-5-9-13-19)24-17-14-15-22-20(23)16-17/h4-13,17H,14-16H2,1-3H3,(H,22,23)<>C3H7NO/c1-4(2)3-5/h3H,1'
    # '-2H3!H2O/h1H2/d+')
    e = Molecule(dic)
    a = Molecule(a)
    for i in range(1000):
        Matcher(e, a).sub_count()
    #print(r2.has_substructures_by_populations(reactant_subs={e:1}, product_subs={c:1}))
    #file, path = utils.create_output_file('tester', '.rinchi')
    #for i in database.search_for_roles_advanced('database/rinchi.db', 'rinchis1-00',
    #                                            changing_subs={crt:1,fmdh:-1},
    #                                            reactant_subs={p:1,ethanal:1},
    #                                            limit=1000, exclusive=False):
    #    file.write(i + '\n')
    #print("Finished in {}".format(time.strftime("%H:%M:%S", time.gmtime(time.time() - tstart))))

if __name__ == "__main__":
    cProfile.run('get_aldols()')