Difference between revisions of "Mcsalign"

	Included in psico; This command or function is available from psico, which is a PyMOL extension.
Module	psico.mcsalign

Revision as of 16:05, 13 October 2017

mcsalign aligns two small-molecule selections based on Maximum-Common-Substructure.

mcsalign is available from the psico package and requires rdkit and csb.

All dependencies are available from Anaconda Cloud:

conda install -c schrodinger pymol
conda install -c schrodinger pymol-psico
conda install -c rdkit rdkit
conda install -c bioconda -c kalev csb

Align Cytochrome C and Hemoglobin based on their Heme moieties:

fetch 3zcf 4n8t, async=0
zoom /4n8t//A/HEM, animate=2, buffer=3

import psico.mcsalign
mcsalign /3zcf//A/HEC, /4n8t//A/HEM

Included in psico This command or function is available from psico, which is a PyMOL extension.
Module	psico.mcsalign