Pandas support #15
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Pandas support #15
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…master' Resolve "Add missing atoms using Contrained Embedding" Closes #15 See merge request mwojcikowski/rdkit-fixer!10
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Initial resolution of #11. Pandas rendering in Jupyter Notebook, plus additional IO methods like read_sdf, etc.
oddt.toolkitlevel)oddt.pandasfunctions:chunksizefor big SD/Mol2)oddt.pandas.ChemDataFramemethods:chemseries <= molandchemseries >= mol, "lower" molecules/series is substructure](chemseries.calcfp() | mol.calcfp()) >= 0.7]oddt.pandas.ChemSeriesmethods: