{{ calculation.smiles }}
{{ calculation.inchi }}
{{ calculation.inchi_key }}
{{ calculation.molecule|linebreaks }}
{{ calculation.molecule_original|linebreaks }}
non-H Atoms | {{ calculation.num_atoms }} |
Stereocenters | {{ calculation.num_stereocenters }} |
Rings | {{ calculation.num_rings }} |
H acceptors | {{ calculation.num_h_acceptors }} |
H donors | {{ calculation.num_h_donors }} |
Log P (predicted) (octanol-water) | {{ calculation.log_p_rdkit|floatformat:1 }} |
TPSA (predicted) | {{ calculation.tpsa_rdkit|floatformat:1 }} |
Functional Group / Substructure | Counts (#) |
---|---|
{{ key }} | {{ value }} |