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  1. AMPL-1 AMPL-1 Public

    Forked from ATOMScience-org/AMPL

    The ATOM Modeling PipeLine (AMPL) is an open-source, modular, extensible software pipeline for building and sharing models to advance in silico drug discovery.

    Jupyter Notebook

  2. torchani torchani Public

    Forked from aiqm/torchani

    Accurate Neural Network Potential on PyTorch

    Python

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April 2025

Created a pull request in ATOMScience-org/AMPL that received 1 comment

Feature rdkit_scaled and mordred_filtered_scaled feature sets

This is built off of PR396. This contains new versions of rdkit and mordred features where certain features are scaled by the number of heavy atoms…

+679 −343 lines changed 1 comment
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