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NIST Atomic Spectra Database has the atom part. Not sure about molecules.


Rdkit, which is widely used in cheminformatics, can generate a list of valid smiles strings for a given molecule. That sounds like exactly what you are looking for. More info found here:


SMILES doesn't define a particular order in which the atoms show up in the string. Hence the position in the molecule where software starts printing will determine the string. E.g. for CO2: Ketcher prints C(=O)=O (starts with C and considers one of the O's a branch) MarvinJS prints O=C=O (starts iteration with O, hence no branching) Both of these ...

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