Updating RDKitDescriptors featurizer to support custom descriptors #3135
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In 6364020, I removed the test assertions using array index for molecular weight. The array index for molecular weight can be any value based on the sorted descriptors list. A descriptor list with only two descriptors, say [ExactMolWt, BCUT2D_MWHI] will have ExactMolWt at index 1 (sorted) and for the descriptor list [ExactMolWt], ExactMolWt will be at index 0. Since the array index is not deterministic, I removed it from test assertion. |
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Reviewed by @tonydavis629 offline. |
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This PR updates RDKitDescriptors to support user-defined descriptors. For this, an additional arguments,
descriptorswhich takes in aList[str]is added. It takes a list of custom user defined descriptors and produce output properties.An another change is adding
labels_onlyargument which when set to True, it returns only the presence or absence of a group.New tests were also added to cover the new features.