This is a read-only mirror of pymolwiki.org

Mcsalign

From PyMOL Wiki
Revision as of 20:05, 13 October 2017 by Speleo3 (talk | contribs) (created)
(diff) ← Older revision | Latest revision (diff) | Newer revision → (diff)
Jump to navigation Jump to search

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

Module psico.mcsalign

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

Installation

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

Example

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

See Also