Formula Filter

This node accepts a table with molecules and a table with a gross formula strings, and splits the first table into three sets, the first one is with all rows that satisfy the specified relation, the second is with all rows that do not, the last one gathers all the rows with invalid data.

Formula A is less than another formula B if A's atoms set is a subset of B's atoms set where quantity of each atom in the A's subset is less than or equal to corresponding quantity of atom in formula B (even if the sets A and B are equal). For instance, a molecule of methan is less than or equal to a butane molecule as [C, H] atoms set of butane contains the same set of methan's atoms and quantity of each atom of methan is less than quantity of atom buthane molecule (1 less than 4, 4 less than 10).

Supported types:

  • Molecule: String, SDF, Smiles, CML, Mol, InChI

The node is based on the Indigo cheminformatics toolkit.

Options

Target column
The column that contains molecule structures.
Query column
The column that contains the gross formula strings.
Relation
Relation that needs to be satisfied for all gross formulas or at least for a specified number of them.
Append queries row ID column
The column that contains all the meeting the conditions rows.
Append match count column
The column that contains the appropriate molecules amount.
Input type
Treat input as: a molecule
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.

Input Ports

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Table containing a column with molecules
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Table containing a column with the gross formula strings

Output Ports

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Rows with molecules that satisfy the relation
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Rows with molecules that do not satisfy the relation
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Rows with invalid data: data cannot be translated into Indigo object

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