AlexandriaChemistry / AlexandriaChemistry/SaptACT
inconsistent atom indices in molprop files - potential off-by-one error
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描述
The atom indices that define bonds in mol prop files and the atom indices listed in the experiment sections don't match. The prior ones are one-based, whereas the latter ones are zero-based, so there seems to be an off-by-one error. In prior versions all indices were one-based.
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