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sauer2014_smarts.json
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103 lines (103 loc) · 1.66 KB
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[
{
"group": "CH3",
"smarts": "[CH3;!$([CH3][CH3]);!$([CH3][OH]);!$([CH3][NH2])]"
},
{
"group": "CH2",
"smarts": "[CX4H2;!R]"
},
{
"group": ">CH",
"smarts": "[CX4H1;!R]"
},
{
"group": ">C<",
"smarts": "[CX4H0;!R]"
},
{
"group": "=CH2",
"smarts": "[CX3H2;!R;!$([CH2]=[CH2]);!$([CH2]=O)]"
},
{
"group": "=CH",
"smarts": "[CX3H1;!R;!$([CX3H1]=O)]"
},
{
"group": "=C<",
"smarts": "[CX3H0;!R;!$([CX3H0]=O)]"
},
{
"group": "C≡CH",
"smarts": "[CH0]#[CH1]",
"max": 1
},
{
"group": "CH_arom",
"smarts": "[cH1;R]",
"max": 6
},
{
"group": "C_arom",
"smarts": "[cH0;R]",
"max": 6
},
{
"group": "CH2_pent",
"smarts": "[CX4H2;r5]",
"max": 5
},
{
"group": "CH_pent",
"smarts": "[CX4H1;r5]",
"max": 5
},
{
"group": "CH2_hex",
"smarts": "[CX4H2;r6]",
"max": 6
},
{
"group": "CH_hex",
"smarts": "[CX4H1;r6]",
"max": 6
},
{
"group": "CH=O",
"smarts": "[$([CH1][C,c])]=O",
"max": 1
},
{
"group": ">C=O",
"smarts": "[$([C]([C,c])([C,c]));!R]=O",
"max": 1
},
{
"group": "OCH3",
"smarts": "[$([O][C]);!$([O][C]=O)][CH3]",
"max": 1
},
{
"group": "OCH2",
"smarts": "[$([O]([CX4H0,CX4H1,CX4H2])[CX4H2]);!$([O][C]=O);!R][CX4H2]",
"max": 1
},
{
"group": "HCOO",
"smarts": "[CH1](=O)[$([OH0][C,c])]",
"max": 1
},
{
"group": "COO",
"smarts": "[$([CH0][C,c]);!R](=O)[$([OH0]([C,c])[C,c])]",
"max": 1
},
{
"group": "OH",
"smarts": "[$([OH][CX4H2])]"
},
{
"group": "NH2",
"smarts": "[$([NH2][C,c]);!$([NH2][CH3])]"
}
]