Depicting BFactor

A program that depicts the BFactor of a ligand and its environment.

Command Line Interface

A description of the command line interface can be obtained by executing the program with the –help argument.

prompt> BFactor2Img --help

will generate the following output:

[-complex] <input> [-out] <output pdf>

Simple parameter list
    -height : Height of output image
    -width : Width of output image

    SplitMolComplex options :
      -ligandname : Ligand name

    input/output options
      -complex : Input filename of the protein complex
      -out : Output filename

    molecule display options
      -aromstyle : Aromatic ring display style

Code

Download code

BFactor2Img.cs

See also

Examples

prompt> BFactor2Img -complex 1MEH.pdb -ligandname MOA -out MOA.png

will generate the following output:

Average BFactor of the complex = +32.721
Minimum BFactor of the ligand and its environment = +21.500
Maximum BFactor of the ligand and its environment = +72.060

and the image shown in Figure: Example of depicting the BFactor of MOA and its environment.

../_images/bfactor2img_MOA.png

Example of depicting the BFactor of MOA and its environment

prompt> BFactor2Img -complex 1LEE.pdb -ligandname R36 -out MOA.R36

will generate the following output:

Average BFactor of the complex = +23.754
Minimum BFactor of the ligand and its environment = +6.040
Maximum BFactor of the ligand and its environment = +32.050

and the image shown in Figure: Example of depicting the BFactor of R36 and its environment.

../_images/bfactor2img_R36.png

Example of depicting the BFactor of R36 and its environment