Re: [ccp4bb] 3D-fititng which is actually 2D-fititng

[Miri Hirshberg]

On Fri, 26 Feb 2010, Liz Potterton wrote:

Miri,

For matching similar small molecules you can try in CCP4mg as described at

http://www.ysbl.york.ac.uk/~ccp4mg/ccp4mg_help/superpose.html#interactive_selection

the 'user defined' superposition option with 'monomer' mode. This does 2D graph isomorphism for the atoms in one residue.

Liz

Thanks will give it a ago.

Miri