Canvas Molecular Descriptors

Calculates molecular descriptors.

Backend implementation

Options

Output Column Structure

Choose the output columns:

Input plus Output - The input columns are included in the output.

Output replaced within Input columns - The output columns are the same as the input, with the output structures replacing the input column selected

Output only - Only Output structures

Molecular weight

Atomic logP

Counts hydrogen bond acceptors

Counts hydrogen bond donors

Number of Rotatable Bonds

Polar Surface Area

Electrotopological states

Molar Refractivity

Miller polarizability

Molconn-Z Estate Key

The presence or absence of each Estate atom type inside a given molecule (88 columns).

Molconn-Z Estate Count

The count of each Estate atom type (88 columns).

Molconn-Z Estate Sum

The total sum of each Estate atom type according to the speed of perturbation and neighboring bonds considered.

Molconn-Z Estate Average

Calculate the average of each Estate atom type (sum/count) based on the speed of perturbation and neighboring bonds considered.

How fast the perturbation falls

Only neighboring atoms within # bonds are considered

By default, all neighboring atoms are taken into account.

Output Type

Output Type
Valid types:

• CSV (default)
• Sd
• Maestro

Views

Std output/error of Molecular Descriptors

Std output/error of Molecular Descriptors

Workflows

• CheminformaticsKNIME Hub
• Database preparation 1-2KNIME Hub
• Database preparation 1-2KNIME Hub
• Database preparation 1-3KNIME Hub
• Database preparation 1-3KNIME Hub
• Show all 8 workflows

Links

• No links available

Developers