New answers tagged molecules
1
NIST Atomic Spectra Database has the atom part. Not sure about molecules.
https://physics.nist.gov/PhysRefData/ASD/ionEnergy.html
2
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:
https://iwatobipen.wordpress.com/2018/11/15/generate-possible-list-of-smlies-with-rdkit-rdkit/
8
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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