Fragment filter #270
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Fragment filter #270
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@simonsung06 : can you have a look? |
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Sorry for the delay. I left a comment on the test. Can you see it? |
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No problem, but I cannot see any comment. |
simonsung06
suggested changes
Aug 27, 2023
| "N[C@](C)(F)C(=O)O", | ||
| ] | ||
| ) | ||
| mf.get_contained_fragments(smiles) |
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Should we make the test have an assert for an expected result too?
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We can do this, could be better. I will add this later.
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This PR adds a method that can be used to get only the contained fragments for a list of smiles. This can then be used to intitialize the
Fragmentsobject only with the needed fragments. One could also think about adding a method which returns only the fragments with variance in it.