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calculate_fingerprints()
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Calculate chemical fingerprints |
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canonicalize_compound()
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Find canonical compound representation |
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chemical_similarity()
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Calculate chemical similarity between compounds. |
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chemical_similarity_threshold()
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Find chemical similarity matches up to a threshold. |
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chunk_df()
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Split dataframe into chunks |
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compound_identity()
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Find identical compounds |
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compounds()
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Compound input |
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convert_compound_descriptor()
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Convert compound descriptors |
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draw_compound_grid()
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Draw grid of compound structures. |
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is_organic()
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Check if compound is organic |
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match_substructure()
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Find substructure matches. |
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maximum_common_substructure()
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Calculate maximum common substructure (MCS) of compounds. |
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molecular_mass()
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Calculate molecular mass of compounds |
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murcko_scaffold()
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Calculate Murcko Scaffold of compounds. |