Is usage of pybel allowed? #190
sooheon
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PCQM4M-LSC
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Yes, you can use pybel. |
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Is it intended behavior that not all molecules may be conformed/optimized with rdkit/openbabel with default settings? |
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Yes. The 3D molecular geometry in the PCQM4M-LSC dataset is optimized with DFT, which is far more accurate (and expensive) than rdkit's geometry optimization. |
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AFAIK pybel is just convenience wrappers around Open Babel, and the latter is explicitly allowed in the rules.
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