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nlesc-nano / flamingo

Computation and filtering of molecular properties
Apache License 2.0
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Skip candidates for molecules without bulkiness #28

Closed felipeZ closed 3 years ago

felipeZ commented 3 years ago

The problem

When CAT reports bulkiness as a NaN, Flamingo convert it to zero. It causes to keep molecules with a small bulkiness value without actually knowing it.

felipeZ commented 3 years ago

No longer relevant