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Load molecules

Read and parse SMILES, SDF, MOL files or strings.

read_smiles()
Read molecules from a SMILES file.
read_sdf()
Read molecules from a SDF/MOL file.
parse_smiles()
Parse molecules from SMILES strings
parse_sdf()
Parse molecules from SDF/MOL text block.
print(<tidymol>)
Print parsed molecules object.

Molecular fingerprints

Compute molecular fingerprints.

fp_morgan()
Compute Morgan fingerprints (circular fingerprints).
fp_maccs()
Compute MACCS keys as molecular fingerprints
fp_rdkit()
Compute RDKit fingerprints
fp_atompair()
Compute atom pairs fingerprints
fp_torsion()
Compute topological torsions fingerprints.
fp_pharm2d()
Compute 2D pharmacophore fingerprints.
fp_erg()
Compute extended reduced graphs fingerprints derived from the ErG fingerprint
fp_pattern()
Compute pattern fingerprints, a topological fingerprint optimized for substructure screening
print(<tidyfps>)
Print molecular fingerprints object.

Molecular descriptors

Compute 2D/3D molecular descriptors.

desc_2d()
Compute all 2D molecular descriptors
desc_3d()
Compute all 3D molecular descriptors.
get_alldesc_2d()
Get all available 2D descriptor names
print(<tidydesc>)
Print molecular descriptors object.

Fingerprint similarity

Compute molecular fingerprint similarities.

sim()
Calculate fingerprint similarity.

Utilities

Utility functions.

install_rdkit()
Install rdkit and its dependencies
is_installed_rdkit()
Is rdkit installed?
rdkit
Global reference to RDKit
tidychem_example()
Generate path to the example data.
rdkit_version()
Get RDKit version.