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SECFP bulk functions do not work in Python #7263

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j-adamczyk opened this issue Mar 16, 2024 · 0 comments
Open

SECFP bulk functions do not work in Python #7263

j-adamczyk opened this issue Mar 16, 2024 · 0 comments
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@j-adamczyk
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Describe the bug

EncodeSECFPMolsBulk function (docs throws the following error:

TypeError: No to_python (by-value) converter found for C++ type: std::vector<ExplicitBitVect, std::allocator<ExplicitBitVect> >

This always happens for me, for any input. EncodeSECFPMols in a loop works. In particular, this example Jupyter Notebook from UGM 2020 featuring SECFP also works for single molecules, but not in bulk version.

The same happens for SMILES-based bulk function for SECFP.

To Reproduce

Use this function for any number of molecules in Python.

Configuration (please complete the following information):

  • RDKit version: 2023.9.5
  • OS: Ubuntu 22.04
  • Python version (if relevant): 3.11
  • Are you using conda? no
  • If you are not using conda: how did you install the RDKit? pip
@j-adamczyk j-adamczyk added the bug label Mar 16, 2024
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