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I was wondering if potentially we can allow (or have an option) to have this fail gracefully. Sometimes, a large number of molecules are passed in, some of which are malformed. We don't always want the entire function call to fail, especially after parameterizing a couple hundred molecules successfully. If it's ok, I could imagine a couple ways to handle this:
The function can present a warning indicating the failing molecule
The function can return a list of failures (or successes) to indicate to the caller what forcefield information has been generated.
We could also add a flag to the signature, default False, that would induce this behavior.
Is this reasonable, or might this break things? If it's reasonable, I'd be willing to do it.
The text was updated successfully, but these errors were encountered:
We could also add a flag to the signature, default False, that would induce this behavior.
Sounds great. How about we add ignoreFailures=False to the signature? The function can also return a list of failures in that case. Default behavior is to raise an exception.
I was wondering if potentially we can allow (or have an option) to have this fail gracefully. Sometimes, a large number of molecules are passed in, some of which are malformed. We don't always want the entire function call to fail, especially after parameterizing a couple hundred molecules successfully. If it's ok, I could imagine a couple ways to handle this:
We could also add a flag to the signature, default
False
, that would induce this behavior.Is this reasonable, or might this break things? If it's reasonable, I'd be willing to do it.
The text was updated successfully, but these errors were encountered: