structure

README

This package provides simplified wrappers around computational biology tools that are typically operated from the command line.

This package provides types and functions for common operations on protein structures. Currently, the central contribution of this package is to efficiently compute the RMSD between sets of points using a port of Theobald and Liu's quarternion-based characteristic polynomial rotation calculation method.

Documentation

http://godoc.org/github.com/TuftsBCB/structure

Installation

Once you have Go installed, just run

go get github.com/TuftsBCB/structure

to install the package.

Documentation

Overview

Package rmsd implements a version of the Kabsch algorithm to compute the minimal RMSD between two equal length sets of atoms. The exact algorithm implement is described in detail here: http://cnx.org/content/m11608/latest/.

A convenience function for computing the RMSD of residue ranges from two PDB files is also provided.

Index

• func RMSD(struct1, struct2 []Coords) float64
• func RMSDMem(mem Memory, struct1, struct2 []Coords) float64
• type Coords
  • func (coords Coords) String() string
• type Memory
  • func NewMemory(cols int) Memory

Functions

func RMSD

func RMSD(struct1, struct2 []Coords) float64

func RMSDMem

func RMSDMem(mem Memory, struct1, struct2 []Coords) float64

Types

type Coords

type Coords struct {
	X, Y, Z float64
}

func (Coords) String

func (coords Coords) String() string

type Memory

type Memory struct {
	// contains filtered or unexported fields
}

func NewMemory

func NewMemory(cols int) Memory