Degrees Of Unsaturation Tools

Configuration File: degrees_of_unsaturation_tools.json Tool Type: Local Tools Count: 1

This page contains all tools defined in the degrees_of_unsaturation_tools.json configuration file.

Available Tools

DegreesOfUnsaturation_calculate (Type: DegreesOfUnsaturationTool)

Calculate degrees of unsaturation (DoU, also called index of hydrogen deficiency or degree of uns…

DegreesOfUnsaturation_calculate tool specification

Tool Information:

  • Name: DegreesOfUnsaturation_calculate

  • Type: DegreesOfUnsaturationTool

  • Description: Calculate degrees of unsaturation (DoU, also called index of hydrogen deficiency or degree of unsaturation) from a molecular formula. Uses the formula DoU = (2C + 2 + N - H - X) / 2 where X = total halogens (F, Cl, Br, I). Oxygen and sulfur do not affect DoU. Accepts either a formula string (e.g., ‘C6H6’) or explicit atom counts. Returns DoU value with structural interpretation: 0 = saturated, 1 = one ring or double bond, 4 = benzene ring, etc. Half-integer DoU indicates a formula error for neutral molecules.

Parameters:

  • operation (string) (required) Operation type

  • formula (string) (optional) Molecular formula string (e.g., ‘C6H6’, ‘C8H15ClN2O2’). Alternative to explicit atom counts.

  • C (integer) (optional) Number of carbon atoms (use if formula not provided)

  • H (integer) (optional) Number of hydrogen atoms (use if formula not provided)

  • N (integer) (optional) Number of nitrogen atoms (default 0)

  • S (integer) (optional) Number of sulfur atoms (does not affect DoU)

  • F (integer) (optional) Number of fluorine atoms

  • Cl (integer) (optional) Number of chlorine atoms

  • Br (integer) (optional) Number of bromine atoms

  • oxygen (integer) (optional) Number of oxygen atoms (does not affect DoU, tracked for formula display)

  • iodine (integer) (optional) Number of iodine atoms

Example Usage:

query = {
    "name": "DegreesOfUnsaturation_calculate",
    "arguments": {
        "operation": "example_value"
    }
}
result = tu.run(query)