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Structure Search
Draw or import a molecule
shows 10 most similar compounds
Please check your molecule, there might be an error
Or type smiles here:
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Table
Show entries
choose the number of entries outputted on a single page
resulted data in the table can be copied to a clipboard or exported as a CSV/Excel file
Searching similar structures
You can draw or import a molecule in chemical composer and search for similar structures in huskinDB. The similarity is calculated using RDKit and ten most similar compounds are shown. Tanimoto similarity is calculated for this purpose
open a panel with ring structures
change atom type
load a file with a molecule
The higher the similarity value, the more similar is the defined compound to a compound in huskinDB. Maximum achievable similarity is 1
For example, if a benzol ring is given as a search molecule, benzene with a similarity of 1 is outputted in the table on the first place. The next most similar compound is phenol with a similarity of 0.31, the tenth most similar compound is ephedrine with a similarity of 0.214
Please check your molecule if no data is returned. There might be an error in the structure
Plot
All huskinDB compounds are plotted with logkp value on the x- and molecular weight on the y-axis. Data points that represent similar compounds are highlighted.