DB Descriptors: duplicate molecules results in sum of molecule descriptors not Boltzmann average #8
Description
When duplicate molecules exist, downloading Boltzmann average descriptors results in the sum of both molecule's descriptors being downloaded as a single molecule.
For example, a search for triethylamine SMILES: CCN(CC)CC results in two molecules:
https://autoqchem.org/?tag=ALL&solvent=ALL&functional=ALL&basis_set=ALL&substructure=&smiles=CCN%28CC%29CC
Downloading the global descriptors of these as Boltzmann average gives a single molecule where the descriptors are the sum of both molecules rather than an averaged value. For example: number_of_atoms is 44, not 22, E is -584.151 the sum of -291.95 and -292.2.
Please feel free to correct me if my usage is wrong or this is expected functionality. Fantastic work by the way!