compound_constants.py

# -*- coding: utf-8 -*-
"""
Created on Thu Jul 28 21:20:20 2022

@author: BM109X32G-10GPU-02
"""


"""
| Compound constants.
"""


# functional groups from https://www.daylight.com/dayhtml_tutorials/languages/smarts/smarts_examples.html
DAY_LIGHT_FG_SMARTS_LIST = [
        # C
        "[CX4]",
        "[$([CX2](=C)=C)]",
        "[$([CX3]=[CX3])]",
        "[$([CX2]#C)]",
        # C & O
        "[CX3]=[OX1]",
        "[$([CX3]=[OX1]),$([CX3+]-[OX1-])]",
        "[CX3](=[OX1])C",
        "[OX1]=CN",
        "[CX3](=[OX1])O",
        "[CX3](=[OX1])[F,Cl,Br,I]",
        "[CX3H1](=O)[#6]",
        "[CX3](=[OX1])[OX2][CX3](=[OX1])",
        "[NX3][CX3](=[OX1])[#6]",
        "[NX3][CX3]=[NX3+]",
        "[NX3,NX4+][CX3](=[OX1])[OX2,OX1-]",
        "[NX3][CX3](=[OX1])[OX2H0]",
        "[NX3,NX4+][CX3](=[OX1])[OX2H,OX1-]",
        "[CX3](=O)[O-]",
        "[CX3](=[OX1])(O)O",
        "[CX3](=[OX1])([OX2])[OX2H,OX1H0-1]",
        "C[OX2][CX3](=[OX1])[OX2]C",
        "[CX3](=O)[OX2H1]",
        "[CX3](=O)[OX1H0-,OX2H1]",
        "[NX3][CX2]#[NX1]",
        "[#6][CX3](=O)[OX2H0][#6]",
        "[#6][CX3](=O)[#6]",
        "[OD2]([#6])[#6]",
        # H
        "[H]",
        "[!#1]",
        "[H+]",
        "[+H]",
        "[!H]",
        # N
        "[NX3;H2,H1;!$(NC=O)]",
        "[NX3][CX3]=[CX3]",
        "[NX3;H2;!$(NC=[!#6]);!$(NC#[!#6])][#6]",
        "[NX3;H2,H1;!$(NC=O)].[NX3;H2,H1;!$(NC=O)]",
        "[NX3][$(C=C),$(cc)]",
        "[NX3,NX4+][CX4H]([*])[CX3](=[OX1])[O,N]",
        "[NX3H2,NH3X4+][CX4H]([*])[CX3](=[OX1])[NX3,NX4+][CX4H]([*])[CX3](=[OX1])[OX2H,OX1-]",
        "[$([NX3H2,NX4H3+]),$([NX3H](C)(C))][CX4H]([*])[CX3](=[OX1])[OX2H,OX1-,N]",
        "[CH3X4]",
        "[CH2X4][CH2X4][CH2X4][NHX3][CH0X3](=[NH2X3+,NHX2+0])[NH2X3]",
        "[CH2X4][CX3](=[OX1])[NX3H2]",
        "[CH2X4][CX3](=[OX1])[OH0-,OH]",
        "[CH2X4][SX2H,SX1H0-]",
        "[CH2X4][CH2X4][CX3](=[OX1])[OH0-,OH]",
        "[$([$([NX3H2,NX4H3+]),$([NX3H](C)(C))][CX4H2][CX3](=[OX1])[OX2H,OX1-,N])]",
        "[CH2X4][#6X3]1:[$([#7X3H+,#7X2H0+0]:[#6X3H]:[#7X3H]),$([#7X3H])]:[#6X3H]:\
[$([#7X3H+,#7X2H0+0]:[#6X3H]:[#7X3H]),$([#7X3H])]:[#6X3H]1",
        "[CHX4]([CH3X4])[CH2X4][CH3X4]",
        "[CH2X4][CHX4]([CH3X4])[CH3X4]",
        "[CH2X4][CH2X4][CH2X4][CH2X4][NX4+,NX3+0]",
        "[CH2X4][CH2X4][SX2][CH3X4]",
        "[CH2X4][cX3]1[cX3H][cX3H][cX3H][cX3H][cX3H]1",
        "[$([NX3H,NX4H2+]),$([NX3](C)(C)(C))]1[CX4H]([CH2][CH2][CH2]1)[CX3](=[OX1])[OX2H,OX1-,N]",
        "[CH2X4][OX2H]",
        "[NX3][CX3]=[SX1]",
        "[CHX4]([CH3X4])[OX2H]",
        "[CH2X4][cX3]1[cX3H][nX3H][cX3]2[cX3H][cX3H][cX3H][cX3H][cX3]12",
        "[CH2X4][cX3]1[cX3H][cX3H][cX3]([OHX2,OH0X1-])[cX3H][cX3H]1",
        "[CHX4]([CH3X4])[CH3X4]",
        "N[CX4H2][CX3](=[OX1])[O,N]",
        "N1[CX4H]([CH2][CH2][CH2]1)[CX3](=[OX1])[O,N]",
        "[$(*-[NX2-]-[NX2+]#[NX1]),$(*-[NX2]=[NX2+]=[NX1-])]",
        "[$([NX1-]=[NX2+]=[NX1-]),$([NX1]#[NX2+]-[NX1-2])]",
        "[#7]",
        "[NX2]=N",
        "[NX2]=[NX2]",
        "[$([NX2]=[NX3+]([O-])[#6]),$([NX2]=[NX3+0](=[O])[#6])]",
        "[$([#6]=[N+]=[N-]),$([#6-]-[N+]#[N])]",
        "[$([nr5]:[nr5,or5,sr5]),$([nr5]:[cr5]:[nr5,or5,sr5])]",
        "[NX3][NX3]",
        "[NX3][NX2]=[*]",
        "[CX3;$([C]([#6])[#6]),$([CH][#6])]=[NX2][#6]",
        "[$([CX3]([#6])[#6]),$([CX3H][#6])]=[$([NX2][#6]),$([NX2H])]",
        "[NX3+]=[CX3]",
        "[CX3](=[OX1])[NX3H][CX3](=[OX1])",
        "[CX3](=[OX1])[NX3H0]([#6])[CX3](=[OX1])",
        "[CX3](=[OX1])[NX3H0]([NX3H0]([CX3](=[OX1]))[CX3](=[OX1]))[CX3](=[OX1])",
        "[$([NX3](=[OX1])(=[OX1])O),$([NX3+]([OX1-])(=[OX1])O)]",
        "[$([OX1]=[NX3](=[OX1])[OX1-]),$([OX1]=[NX3+]([OX1-])[OX1-])]",
        "[NX1]#[CX2]",
        "[CX1-]#[NX2+]",
        "[$([NX3](=O)=O),$([NX3+](=O)[O-])][!#8]",
        "[$([NX3](=O)=O),$([NX3+](=O)[O-])][!#8].[$([NX3](=O)=O),$([NX3+](=O)[O-])][!#8]",
        "[NX2]=[OX1]",
        "[$([#7+][OX1-]),$([#7v5]=[OX1]);!$([#7](~[O])~[O]);!$([#7]=[#7])]",
        # O
        "[OX2H]",
        "[#6][OX2H]",
        "[OX2H][CX3]=[OX1]",
        "[OX2H]P",
        "[OX2H][#6X3]=[#6]",
        "[OX2H][cX3]:[c]",
        "[OX2H][$(C=C),$(cc)]",
        "[$([OH]-*=[!#6])]",
        "[OX2,OX1-][OX2,OX1-]",
        # P
        "[$(P(=[OX1])([$([OX2H]),$([OX1-]),$([OX2]P)])([$([OX2H]),$([OX1-]),\
$([OX2]P)])[$([OX2H]),$([OX1-]),$([OX2]P)]),$([P+]([OX1-])([$([OX2H]),$([OX1-])\
,$([OX2]P)])([$([OX2H]),$([OX1-]),$([OX2]P)])[$([OX2H]),$([OX1-]),$([OX2]P)])]",
        "[$(P(=[OX1])([OX2][#6])([$([OX2H]),$([OX1-]),$([OX2][#6])])[$([OX2H]),\
$([OX1-]),$([OX2][#6]),$([OX2]P)]),$([P+]([OX1-])([OX2][#6])([$([OX2H]),$([OX1-]),\
$([OX2][#6])])[$([OX2H]),$([OX1-]),$([OX2][#6]),$([OX2]P)])]",
        # S
        "[S-][CX3](=S)[#6]",
        "[#6X3](=[SX1])([!N])[!N]",
        "[SX2]",
        "[#16X2H]",
        "[#16!H0]",
        "[#16X2H0]",
        "[#16X2H0][!#16]",
        "[#16X2H0][#16X2H0]",
        "[#16X2H0][!#16].[#16X2H0][!#16]",
        "[$([#16X3](=[OX1])[OX2H0]),$([#16X3+]([OX1-])[OX2H0])]",
        "[$([#16X3](=[OX1])[OX2H,OX1H0-]),$([#16X3+]([OX1-])[OX2H,OX1H0-])]",
        "[$([#16X4](=[OX1])=[OX1]),$([#16X4+2]([OX1-])[OX1-])]",
        "[$([#16X4](=[OX1])(=[OX1])([#6])[#6]),$([#16X4+2]([OX1-])([OX1-])([#6])[#6])]",
        "[$([#16X4](=[OX1])(=[OX1])([#6])[OX2H,OX1H0-]),$([#16X4+2]([OX1-])([OX1-])([#6])[OX2H,OX1H0-])]",
        "[$([#16X4](=[OX1])(=[OX1])([#6])[OX2H0]),$([#16X4+2]([OX1-])([OX1-])([#6])[OX2H0])]",
        "[$([#16X4]([NX3])(=[OX1])(=[OX1])[#6]),$([#16X4+2]([NX3])([OX1-])([OX1-])[#6])]",
        "[SX4](C)(C)(=O)=N",
        "[$([SX4](=[OX1])(=[OX1])([!O])[NX3]),$([SX4+2]([OX1-])([OX1-])([!O])[NX3])]",
        "[$([#16X3]=[OX1]),$([#16X3+][OX1-])]",
        "[$([#16X3](=[OX1])([#6])[#6]),$([#16X3+]([OX1-])([#6])[#6])]",
        "[$([#16X4](=[OX1])(=[OX1])([OX2H,OX1H0-])[OX2][#6]),$([#16X4+2]([OX1-])([OX1-])([OX2H,OX1H0-])[OX2][#6])]",
        "[$([SX4](=O)(=O)(O)O),$([SX4+2]([O-])([O-])(O)O)]",
        "[$([#16X4](=[OX1])(=[OX1])([OX2][#6])[OX2][#6]),$([#16X4](=[OX1])(=[OX1])([OX2][#6])[OX2][#6])]",
        "[$([#16X4]([NX3])(=[OX1])(=[OX1])[OX2][#6]),$([#16X4+2]([NX3])([OX1-])([OX1-])[OX2][#6])]",
        "[$([#16X4]([NX3])(=[OX1])(=[OX1])[OX2H,OX1H0-]),$([#16X4+2]([NX3])([OX1-])([OX1-])[OX2H,OX1H0-])]",
        "[#16X2][OX2H,OX1H0-]",
        "[#16X2][OX2H0]",
        # X
        "[#6][F,Cl,Br,I]",
        "[F,Cl,Br,I]",
        "[F,Cl,Br,I].[F,Cl,Br,I].[F,Cl,Br,I]",
    ]