Package index
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read_smiles()
- Read molecules from a SMILES file.
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read_sdf()
- Read molecules from a SDF/MOL file.
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parse_smiles()
- Parse molecules from SMILES strings
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parse_sdf()
- Parse molecules from SDF/MOL text block.
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print(<tidymol>)
- Print parsed molecules object.
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fp_morgan()
- Compute Morgan fingerprints (circular fingerprints).
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fp_maccs()
- Compute MACCS keys as molecular fingerprints
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fp_rdkit()
- Compute RDKit fingerprints
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fp_atompair()
- Compute atom pairs fingerprints
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fp_torsion()
- Compute topological torsions fingerprints.
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fp_pharm2d()
- Compute 2D pharmacophore fingerprints.
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fp_erg()
- Compute extended reduced graphs fingerprints derived from the ErG fingerprint
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fp_pattern()
- Compute pattern fingerprints, a topological fingerprint optimized for substructure screening
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print(<tidyfps>)
- Print molecular fingerprints object.
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desc_2d()
- Compute all 2D molecular descriptors
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desc_3d()
- Compute all 3D molecular descriptors.
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get_alldesc_2d()
- Get all available 2D descriptor names
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print(<tidydesc>)
- Print molecular descriptors object.
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sim()
- Calculate fingerprint similarity.
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install_rdkit()
- Install rdkit and its dependencies
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is_installed_rdkit()
- Is rdkit installed?
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rdkit
- Global reference to RDKit
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tidychem_example()
- Generate path to the example data.
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rdkit_version()
- Get RDKit version.