Sentence examples for both smiles from inspiring English sources
Each task was evaluated on input from ChEBI 149 [81] and ChEMBL 22.1 [82] as both SMILES and SDF.
This is actually a meso compound and so both SMILES strings are correct and represent the same molecule.
The uploaded molecules can be downloaded in both SMILES and SDF formats by clicking the download button, which is on the right of the displayed file name.
That syntax has then been annotated with a number of other properties, both to the individual atoms and to the molecule as a whole, the latter including both SMILES and InChI strings.
To illustrate this problem, we have listed in the Additional file 1 a small sample of entries with wrong compound names in the CIF, indicating also, for each of them, the correct name and both SMILES strings.
Both SMILES and InChI are elegant solutions to encoding structural information in text where the string to structure conversion (and vice versa) can be done accurately by computer for small molecules.
