Indigo Fingerprint

Options

Target column

The column that contains molecule or reaction structures.

New column name

Name of the fingerprint column in the output table.

Dense representation

Output cell format is DenseBitVectorCell instead of SparseBitVectorCell.

“Similarity” part size in qwords

Size of “similarity” part of a fingerprint (1 qword = 8 bytes; 8 by default).

“Ordinary” part size in qwords

Size of “ordinary” part of a fingerprint (1 qword = 8 bytes; 0 by default).

“Tautomer” part size in qwords

Size of “tautomer” part of a fingerprint (1 qword = 8 bytes; 0 by default).

“Any” part size in qwords

Size of “any” part of a fingerprint (1 qword = 8 bytes; 0 by default).

Include 3-byte “EXT” part

Sets whether to include or not 3-byte “EXT” part of the fingerprint for substructure search, where each bit corresponds to some property: has changes, has 2 halogens, has isotopes, etc.

Similarity fingerprint

Useful for calculating similarity measures (default value).

Substructure fingerprint

Useful for substructure screening (building “ext”, “sub” and “any” part).

Resonance substructure fingerprint

Useful for resonance substructure screening (building “ext” and “any” part).

Tautomer substructure fingerprint

Useful for tautomer substructure screening (building “ext”, “any” and “tau” part).

Full fingerprint

Has all the mentioned fingerprint types included.

Input type

Treat input as: a molecule, a reaction.

Treat X as pseudoatom

Treat the "X" atoms in Molfiles as pseudoatoms, not as "any halogen" query atoms.

Ignore stereochemistry errors

Ignore incorrectly specified stereochemistry on input structures, rather than sending the structures with stereochemistry errors to the "invalid molecules" table.

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