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Update README.md
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README.md
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@@ -89,9 +89,9 @@ A note: Remove the column "Unnamed: 0".
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- Column 57: allAtoms_rel_2D - The size ratio of the molecules based on 2D atoms` coordinates
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- Column 58: C_rel_XY_3D - The size ratio of the molecules based on 2D C atoms` coordinates along the X and Y axes
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- Column 59: allAtoms_rel_XY_3D - The size ratio of the molecules based on 3D atoms` coordinates along the X and Y axes
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- Column 60:
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- Column 61:
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- Column 62:
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- Column 63:
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- Column 64: Similarity. The feature is based on the comparison between SMILES of the compounds and Lysine. Lysine was chosen because the methylation has been performed in the Lysine residue. The “Similarity” feature was generated using the toolkit for cheminformatics RDKit‘s packages.
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| 89 |
- Column 57: allAtoms_rel_2D - The size ratio of the molecules based on 2D atoms` coordinates
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| 90 |
- Column 58: C_rel_XY_3D - The size ratio of the molecules based on 2D C atoms` coordinates along the X and Y axes
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| 91 |
- Column 59: allAtoms_rel_XY_3D - The size ratio of the molecules based on 3D atoms` coordinates along the X and Y axes
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| 92 |
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- Column 60: C_rel_XZ_3D - The size ratio of the molecules based on 2D C atoms` coordinates along the X and Z axes
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| 93 |
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- Column 61: allAtoms_rel_XZ_3D - The size ratio of the molecules based on 3D atoms` coordinates along the X and Z axes
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| 94 |
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- Column 62: C_rel_YZ_3D - The size ratio of the molecules based on 2D C atoms` coordinates along the Y and Z axes
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| 95 |
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- Column 63: allAtoms_rel_YZ_3D - The size ratio of the molecules based on 3D atoms` coordinates along the Y and Z axes
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| 96 |
- Column 64: Similarity. The feature is based on the comparison between SMILES of the compounds and Lysine. Lysine was chosen because the methylation has been performed in the Lysine residue. The “Similarity” feature was generated using the toolkit for cheminformatics RDKit‘s packages.
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