Description Format Details Source See Also

This dataset is a matrix of decsriptors for each amino acid. It is used for creating the desrciptors of peptide sequences.

A data frame with 24 observations on the following 53 variables.

`naAromAtom`

Number of aromatic atoms

`nAromBond`

Number of aromatic bonds

`MW`

molecular weight

`nRotB`

number of rotatable bonds

`apol`

polarizability

`bpol`

the sum of the absolute value of the difference between atomic polarizabilities of all bonded atoms in the molecule (including implicit hydrogens).

`PPSA.1`

combination of surface area and partial charge

`PPSA.2`

a combination of surface area and partial charge

`PPSA.3`

a combination of surface area and partial charge

`PNSA.1`

a combination of surface area and partial charge

`PNSA.2`

a combination of surface area and partial charge

`PNSA.3`

a combination of surface area and partial charge

`DPSA.1`

a combination of surface area and partial charge

`DPSA.2`

a combination of surface area and partial charge

`DPSA.3`

a combination of surface area and partial charge

`FPSA.1`

a combination of surface area and partial charge

`FPSA.2`

a combination of surface area and partial charge

`FPSA.3`

a combination of surface area and partial charge

`FNSA.1`

a combination of surface area and partial charge

`FNSA.2`

a combination of surface area and partial charge

`FNSA.3`

a combination of surface area and partial charge

`WPSA.1`

a combination of surface area and partial charge

`WPSA.2`

a combination of surface area and partial charge

`WPSA.3`

a combination of surface area and partial charge

`WNSA.1`

a combination of surface area and partial charge

`WNSA.2`

a combination of surface area and partial charge

`WNSA.3`

a combination of surface area and partial charge

`RPCG`

a combination of surface area and partial charge

`RNCG`

a combination of surface area and partial charge

`RPCS`

a combination of surface area and partial charge

`RNCS`

a combination of surface area and partial charge

`THSA`

a combination of surface area and partial charge

`TPSA`

a combination of surface area and partial charge

`RHSA`

a combination of surface area and partial charge

`RPSA`

a combination of surface area and partial charge

`nHBDon`

number of hydrogen bond donors

`nHBAcc`

number of hydrogen bond acceptors

`TopoPSA`

Topological polar surface area based on fragment contributions

`XLogP`

An estimate of the

`logP`

partition coefficient`fragC`

a numeric vector

`count.AcidicGroups`

number of acidic groups: E, D

`count.AromaticGroups`

number of aromatic groups: Y, W, F

`count.BasicGroups`

number of basic groups: H, K R

`count.ChargedGroups`

number of charged groups: E, D, R, K, H

`count.NonPolarGroups`

number of nonpolar groups: A, G, I, L, M, F, W, Y, V

`count.PolarGroups`

number of polar groups: S, T, C, P, N, Q, K, R, H, E, D

`ALogP`

atom additive logP and molar refractivity values as described by Ghose and Crippen

`ALogp2`

atom additive logP and molar refractivity values as described by Ghose and Crippen

`AMR`

atom additive logP and molar refractivity values as described by Ghose and Crippen

`WPATH`

Wiener path number and Wiener polarity number

`WPOL`

Wiener path number and Wiener polarity number

`PetitjeanNumber`

Petitjean Number

`helix`

how helical the amino acid is.

`pdbhelix`

how helical a amino acid is using data derived from the protein databank

`CaSD`

The solvation density near the C-alpha carbon on the amino acid

See `Descriptors`

for details. The descriptors
were calculated using CDK.

Most of these were descriptors were caclulated using the Chemistry Development Kit (CDK). http://sourceforge.net/projects/cdk/

Embedding an R snippet on your website

Add the following code to your website.

For more information on customizing the embed code, read Embedding Snippets.