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  1. AqSolPred-web AqSolPred-web Public

    Online solubility prediction tool (streamlit) that runs the top-performing ML model (AqSolPred).

    Python 10 5

  2. ChemPlot ChemPlot Public

    A python package for chemical space visualization.

    Jupyter Notebook 116 31

  3. AqSolDB AqSolDB Public

    AqSolDB: A curated aqueous solubility dataset contains 9.982 unique compounds.

    Python 13 2

  4. Conformer-Search Conformer-Search Public

    A simple workflow for minimum energy conformer search based on force field optimization methods (UFF and MMFF94) available from RDKit.

    Python 9 7

  5. Genetic-Selection-Cheminformatics Genetic-Selection-Cheminformatics Public

    Genetic algorithm implementation for the selection of features generated from SMILES (cheminformatics applications)

    Python 4 1

  6. V2DB V2DB Public

    V2DB (Virtual 2D Materials Database): the code for generating and predicting the novel 2D materials by virtual screening.

    Python 15 8