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 14:43, 27 May 2020

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 speleo3 csb

mcsalign mobile, target [, mobile_state [, target_state
    [, cycles [, timeout [, method ]]]]]

mobile = str: atom selection of mobile object
target = str: atom selection of target object
mobile_state = int: object state of mobile selection {default: -1 = current state}
target_state = int: object state of target selection {default: -1 = current state}
cycles = int: number of weight-refinement iterations for weighted RMS fitting {default: 5}
timeout = int: MCS search timeout in seconds {default: 10}
method = indigo or rdkit {default: check availability}

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

Align a set of small molecules to a reference

fetch ala ile arg trp met
extra_fit *, ala, method=mcsalign

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