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skinniderlab / CLM

MIT License
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Unnecessary Computation #107

Closed vineetbansal closed 6 months ago

vineetbansal commented 6 months ago

By the time we get here:

https://github.com/vineetbansal/CLM/blob/a9c40d28fdf587869801b7294c183d8131f3c0a7/src/clm/commands/calculate_outcomes.py#L132

Molecular properties have already been calculated, so its trivial to look at any one of them and check for Nones, and calculate the no. of valid smiles we have.

vineetbansal commented 6 months ago

Fixed in master branch.