Converting SMILES to Kekule Format: Difference between revisions
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For adding molecular structures to slides/papers, SMILEs can be converted into Kekule format with the following command: | For adding molecular structures to slides/papers, SMILEs can be converted into Kekule format with the following command: | ||
/nfs/soft/jchem/current/bin/molconvert smiles:-a {INPUT_SMILES.smi} > {OUTPUT_SMILES.smi} | |||
The SMILES in the {OUTPUT_SMILES.smi} file will not be de-aromatized, and can be pasted into ChemDraw. | The SMILES in the {OUTPUT_SMILES.smi} file will not be de-aromatized, and can be pasted into ChemDraw. | ||
Revision as of 21:04, 17 October 2019
For adding molecular structures to slides/papers, SMILEs can be converted into Kekule format with the following command:
/nfs/soft/jchem/current/bin/molconvert smiles:-a {INPUT_SMILES.smi} > {OUTPUT_SMILES.smi}
The SMILES in the {OUTPUT_SMILES.smi} file will not be de-aromatized, and can be pasted into ChemDraw.