implement isomerism bug fixes plus tests #20
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| relative_attr: tuple(str, bool) | ||
| a list of attributes that are sensetive | ||
| to the ordering of nodes (i.e. refer to | ||
| other nodes). The second element indicates | ||
| the depth. If False the value of attr are | ||
| node keys. If True we expect the value to | ||
| be an itertable with node keys. |
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Instead of faffing around with this bool, you could see if you can do iter(thingy), and check that it's not a string.
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yeah I condiered that but then wasn't worth it ^^
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The downside of doing it the "clever" way is that there will be cases it gets it wrong (deeper nesting, for example). The downside of using the bool in the argument is that it complicates the api
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@pckroon at the moment is is not required for the rs_isomer as the nodes only get annotated with '@' or '@@'. However, in the current code it is not possible to have the chiral center using the ring bond accounting. That's why it is not needed at the moment. The ring thing is a bit tricky because we just strip the smiles string of these characters. Doing the ring thing would actually require looking up the index belonging to a ring atom and matching it. |
Co-authored-by: Peter C Kroon <[email protected]>
…rrectly for implicit hydrogens
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rings are fixed as long as they are within a fragment; chirality split between fragments remains a fragile thing |
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