Smile Format
From DrugPedia: A Wikipedia for Drug discovery
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'''''SMILES(Simplified Molecular Input Line Entry System)''''' | '''''SMILES(Simplified Molecular Input Line Entry System)''''' | ||
| - | This format was initially developed by David Weininger in the late 1980s.This format used the concept of graph in which nodes represent the atoms and edge | + | This format was initially developed by David Weininger in the late 1980s.This format used the concept of graph in which nodes represent the atoms and edge |
| - | + | ||
SMILE format is the method of representing the molecule and reaction in such a way that is easy to understand and human readable. | SMILE format is the method of representing the molecule and reaction in such a way that is easy to understand and human readable. | ||
| + | Parentheses are used to indicate branching points and numeric labels designate ring connection points. | ||
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| + | Examples | ||
| + | #Ethanol CCO | ||
| + | #Acetic acid CC(=O)O | ||
| + | #Cyclohexane C1CCCCC1 | ||
| + | #Pyridine c1cnccc1 | ||
| + | #Trans-2-butene C/C=C/C | ||
Current revision
SMILES(Simplified Molecular Input Line Entry System)
This format was initially developed by David Weininger in the late 1980s.This format used the concept of graph in which nodes represent the atoms and edge SMILE format is the method of representing the molecule and reaction in such a way that is easy to understand and human readable. Parentheses are used to indicate branching points and numeric labels designate ring connection points.
Examples
- Ethanol CCO
- Acetic acid CC(=O)O
- Cyclohexane C1CCCCC1
- Pyridine c1cnccc1
- Trans-2-butene C/C=C/C
