Skip to content

Commit b00a89c

Browse files
connieconnie
committed
Merge pull request #77 from ReactionMechanismGenerator/forbidden_groups
Add aromatic forbidden groups to Diels_Alder_Addition, R_Addition_MultipleBond, and 2+2_cycloaddition_Cd
2 parents b6756db + 8e95f92 commit b00a89c

3 files changed

Lines changed: 232 additions & 2 deletions

File tree

‎input/kinetics/families/2+2_cycloaddition_Cd/groups.py‎

Lines changed: 36 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -1786,3 +1786,39 @@
17861786
"""
17871787
)
17881788

1789+
1790+
forbidden(
1791+
label = "benzene_db",
1792+
group =
1793+
"""
1794+
1 *1 Cd u0 {2,D} {6,S}
1795+
2 *2 Cd u0 {1,D} {3,S}
1796+
3 Cd ux {2,S} {4,D}
1797+
4 Cd ux {3,D} {5,S}
1798+
5 Cd ux {4,S} {6,D}
1799+
6 Cd ux {5,D} {1,S}
1800+
""",
1801+
shortDesc = u"""Benzene doublebond *1 *2""",
1802+
longDesc =
1803+
u"""
1804+
Banning the doublebond within Benzene from reacting in 2+2 cycloaddition.
1805+
""",
1806+
)
1807+
1808+
forbidden(
1809+
label = "benzene_doublebond",
1810+
group =
1811+
"""
1812+
1 *3 Cd u0 {2,D} {6,S}
1813+
2 *4 Cd u0 {1,D} {3,S}
1814+
3 Cd ux {2,S} {4,D}
1815+
4 Cd ux {3,D} {5,S}
1816+
5 Cd ux {4,S} {6,D}
1817+
6 Cd ux {5,D} {1,S}
1818+
""",
1819+
shortDesc = u"""Benzene doublebond *3 *4""",
1820+
longDesc =
1821+
u"""
1822+
Banning the doublebond within Benzene from reacting in 2+2 cycloaddition.
1823+
""",
1824+
)

‎input/kinetics/families/Diels_alder_addition/groups.py‎

Lines changed: 178 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -23,7 +23,12 @@
2323
entry(
2424
index = 1,
2525
label = "diene_out",
26-
group = "OR{diene_unsub_unsub_out, diene_unsub_monosub_out, diene_unsub_disub_out, diene_monosub_monosub_out, diene_monosub_disub_out, diene_disub_disub_out, diene_5ring_out}",
26+
group = """
27+
1 *3 Cd u0 {2,D}
28+
2 *4 Cd u0 {1,D} {3,S}
29+
3 *5 Cd u0 {2,S} {4,D}
30+
4 *6 Cd u0 {3,D}
31+
""",
2732
kinetics = None,
2833
)
2934

@@ -1529,4 +1534,175 @@
15291534
u"""
15301535
15311536
""",
1532-
)
1537+
)
1538+
1539+
forbidden(
1540+
label = "benzene_diene_partial1",
1541+
group =
1542+
"""
1543+
1 *3 Cd u0 {2,D} {6,S}
1544+
2 *4 Cd u0 {1,D} {3,S}
1545+
3 Cd ux {2,S} {4,D}
1546+
4 Cd ux {3,D} {5,S}
1547+
5 Cd ux {4,S} {6,D}
1548+
6 Cd ux {5,D} {1,S}
1549+
""",
1550+
shortDesc = u"""""",
1551+
longDesc =
1552+
u"""
1553+
1554+
""",
1555+
)
1556+
1557+
forbidden(
1558+
label = "benzene_diene_partial2",
1559+
group =
1560+
"""
1561+
1 *5 Cd u0 {2,D} {6,S}
1562+
2 *6 Cd u0 {1,D} {3,S}
1563+
3 Cd ux {2,S} {4,D}
1564+
4 Cd ux {3,D} {5,S}
1565+
5 Cd ux {4,S} {6,D}
1566+
6 Cd ux {5,D} {1,S}
1567+
""",
1568+
shortDesc = u"""""",
1569+
longDesc =
1570+
u"""
1571+
1572+
""",
1573+
)
1574+
1575+
forbidden(
1576+
label = "benzene_diene1",
1577+
group =
1578+
"""
1579+
1 *3 Cd u0 {2,D} {6,S}
1580+
2 *4 Cd u0 {1,D} {3,S}
1581+
3 *5 Cd u0 {2,S} {4,D}
1582+
4 *6 Cd u0 {3,D} {5,S}
1583+
5 Cd ux {4,S} {6,D}
1584+
6 Cd ux {5,D} {1,S}
1585+
""",
1586+
shortDesc = u"""""",
1587+
longDesc =
1588+
u"""
1589+
1590+
""",
1591+
)
1592+
1593+
forbidden(
1594+
label = "benzene_diene2",
1595+
group =
1596+
"""
1597+
1 *3 Cd u0 {2,D} {6,S}
1598+
2 *4 Cd u0 {1,D} {3,S}
1599+
3 *5 Cd u0 {2,S} {4,D}
1600+
4 *6 Cd u0 {3,D} {5,S}
1601+
5 *8 Cd ux {4,S} {6,D}
1602+
6 *7 Cd ux {5,D} {1,S}
1603+
""",
1604+
shortDesc = u"""""",
1605+
longDesc =
1606+
u"""
1607+
1608+
""",
1609+
)
1610+
1611+
forbidden(
1612+
label = "benzene_monoSub1",
1613+
group =
1614+
"""
1615+
1 *3 Cd u0 {2,D} {6,S} {7,S}
1616+
2 *4 Cd u0 {1,D} {3,S}
1617+
3 *5 Cd u0 {2,S} {4,D}
1618+
4 *6 Cd u0 {3,D} {5,S} {8,S}
1619+
5 *7 Cd ux {4,S} {6,D}
1620+
6 *8 Cd ux {5,D} {1,S}
1621+
7 H u0 {1,S}
1622+
8 *9 R ux {4,S}
1623+
""",
1624+
shortDesc = u"""""",
1625+
longDesc =
1626+
u"""
1627+
1628+
""",
1629+
)
1630+
1631+
forbidden(
1632+
label = "benzene_monoSub2",
1633+
group =
1634+
"""
1635+
1 *3 Cd u0 {2,D}, {5,S}, {6,S}
1636+
2 *4 Cd u0 {1,D}, {3,S}
1637+
3 *5 Cd u0 {2,S}, {4,D}
1638+
4 *6 Cd u0 {3,D}, {7,S}, {8,S}
1639+
5 H u0 {1,S}
1640+
6 *7 Cd ux {1,S} {8,D}
1641+
7 *8 R ux {4,S}
1642+
8 *9 Cd ux {4,S} {6,D}
1643+
""",
1644+
shortDesc = u"""""",
1645+
longDesc =
1646+
u"""
1647+
1648+
""",
1649+
)
1650+
1651+
forbidden(
1652+
label = "benzene_twoSub1",
1653+
group =
1654+
"""
1655+
1 *3 Cd u0 {2,D}, {5,S}, {6,S}
1656+
2 *4 Cd u0 {1,D}, {3,S}
1657+
3 *5 Cd u0 {2,S}, {4,D}
1658+
4 *6 Cd u0 {3,D}, {7,S}, {8,S}
1659+
5 H u0 {1,S}
1660+
6 *7 Cd ux {1,S} {8,D}
1661+
7 *8 R ux {4,S}
1662+
8 *9 Cd ux {4,S} {6,D}
1663+
""",
1664+
shortDesc = u"""""",
1665+
longDesc =
1666+
u"""
1667+
1668+
""",
1669+
)
1670+
1671+
forbidden(
1672+
label = "benzene_twoSub2",
1673+
group =
1674+
"""
1675+
1 *3 Cd u0 {2,D}, {5,S}, {6,S}
1676+
2 *4 Cd u0 {1,D}, {3,S}
1677+
3 *5 Cd u0 {2,S}, {4,D}
1678+
4 *6 Cd u0 {3,D}, {7,S}, {8,S}
1679+
5 H u0 {1,S}
1680+
6 *7 Cd ux {1,S} {8,D}
1681+
7 *8 R ux {4,S}
1682+
8 *9 Cd ux {4,S} {6,D}
1683+
""",
1684+
shortDesc = u"""""",
1685+
longDesc =
1686+
u"""
1687+
1688+
""",
1689+
)
1690+
1691+
1692+
forbidden(
1693+
label = "benzene_ene",
1694+
group =
1695+
"""
1696+
1 *1 Cd u0 {2,D} {6,S}
1697+
2 *2 Cd u0 {1,D} {3,S}
1698+
3 Cd ux {2,S} {4,D}
1699+
4 Cd ux {3,D} {5,S}
1700+
5 Cd ux {4,S} {6,D}
1701+
6 Cd ux {5,D} {1,S}
1702+
""",
1703+
shortDesc = u"""""",
1704+
longDesc =
1705+
u"""
1706+
1707+
""",
1708+
)

‎input/kinetics/families/R_Addition_MultipleBond/groups.py‎

Lines changed: 18 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -17984,3 +17984,21 @@
1798417984
""",
1798517985
)
1798617986

17987+
forbidden(
17988+
label = "benzene_doublebond",
17989+
group =
17990+
"""
17991+
1 *1 Cd u0 {2,D} {6,S}
17992+
2 *2 Cd u0 {1,D} {3,S}
17993+
3 Cd ux {2,S} {4,D}
17994+
4 Cd ux {3,D} {5,S}
17995+
5 Cd ux {4,S} {6,D}
17996+
6 Cd ux {5,D} {1,S}
17997+
""",
17998+
shortDesc = u"""""",
17999+
longDesc =
18000+
u"""
18001+
18002+
""",
18003+
)
18004+

0 commit comments

Comments
 (0)