Does the java wrapper have a similar rdkit.Chem.QED module in the python API #3841
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I need rdkit.Chem.QED.QEDproperties (MW, ALOGP, HBA, HBD, PSA, ROTB, AROM, ALERTS) in python. Then there is no quantitative estimate of drug similarity in the java wrapper. Where is it located? |
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Replies: 1 comment 3 replies
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The RDKit's implementation of QED is currently written in Python. In order for it to be available in the Java wrappers someone would need to either do a separate Java implementation or, better, a C++ implementation which we could then use to also replace the Python version. |
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Well, I need QED implemented in java, I don't have any idea about it. Excuse me, how should I achieve it |
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If you can't find an open-source implementation in Java that you can use, then you'll probably need to implement it yourself. The paper describing the method is here: https://doi.org/10.1038/nchem.1243 Here's the RDKit Python source code, which might be helpful: |
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Thanks, this is very helpful to me! |
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The RDKit's implementation of QED is currently written in Python. In order for it to be available in the Java wrappers someone would need to either do a separate Java implementation or, better, a C++ implementation which we could then use to also replace the Python version.