canvasFPGen is used to implement this node.
Column containing input
Choose the input column to generate the molecular fingerprints
Column containing Smiles molecule names
Choose the input column that sets the molecules names (Only available when the input is Smiles)
Include additional molecule data fields in output fingerprints
Not available if input type is smiles.
Note: Atom type is not used when the "maccs" method is selected.
Select fingerprint precision:
Selecting 64-bit reduces collisions of "on" bits, but doubles the space required to store each key.
Selecting 1024, 2048 and 4096 increases the chance of feature collisions.
Atom typing scheme. Must be an integer value between 1 and 10 or C or E.
Filter bits by ON/OFF frequency
Discard bits that are ON in less than % of molecules
Discard bits that are ON in more than % of molecules
Discard bits that are only ON in single molecules
Discard bits that are ON in all molecules
Filter bits by information content
Retain the # most informative bits
keep only the # most informative bits across the
chosen input set.
Reduce precision of fingerprints by specified number of bits
Only used with 32-bit precision.
Reduces precision of fingerprints by specified number
of bits. It
increases the chance of feature collisions. For
example, a value of 22 will reduce each single
precision key (32 bits) into a range of 1024 (10 bits).
Use frequency-based compression to reduce required storage by approximately tenfold.
Rescale binary fingerprint data to real.
Parameter flow variables
Any valid option for this node can be specified through flow variables. Only String variables are accepted. Usage:
Flow variable prefix keyword: CanvasFPGen
Note: To specify an option as flow variable, the flow variable name should be like:
keyword-option_name for single-dash option
keyword--option_name for double-dash option
To add a new option with value, specify the option_name and the corresponding value through flow variable.
To add a new option without value, specify the option_name and the value as _on_ through flow variable.
To override an existing option's value in the command line, just specify the option_name and the new value through the flow variable.
To remove an existing option from command line, just specify the option_name and the value as _off_ through the flow variable.
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