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GT4SD / gt4sd-core

GT4SD, an open-source library to accelerate hypothesis generation in the scientific discovery process.
https://gt4sd.github.io/gt4sd-core/
MIT License
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FAILED : Improved handling of substructures in generation task #207

Closed jannisborn closed 1 year ago

jannisborn commented 1 year ago

Minor PR. At inference time, a list of substructures could be provided to be excluded from the stochastic masking (substructures_to_mask: List[str])

OLD: If a substructure could not be found in the seed SMILES (matching occurred on string level), it was ignored for all further steps.

NEW: The substructure is only ignored entirely if additionally it cannot be identified in the seed molecule with an RDKit substructure match. Instead, if this matching test is positive, the substructure will be ignored for the masking & generation part, but it will be used in the post-hoc filtering which essentially ensures that all returned molecules contain the substructure (note that this might slow down the inference time in edge cases)

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cla-bot[bot] commented 1 year ago

Thank you for your pull request and welcome to our community. We could not parse the GitHub identity of the following contributors: Jannis Born JAB@zurich.ibm.com. This is most likely caused by a git client misconfiguration; please make sure to:

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cla-bot[bot] commented 1 year ago

Thank you for your pull request and welcome to our community. We could not parse the GitHub identity of the following contributors: Jannis Born JAB@zurich.ibm.com. This is most likely caused by a git client misconfiguration; please make sure to:

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jannisborn commented 1 year ago

Closing since even reverting unsigned commits does not delete them from the history of a PR