GNMA

Install

$ git clone [email protected]:cxhernandez/gnma.git && cd gnma
$ python setup.py Install

Usage

# Imports
import mdtraj as md
from gnma import GNMA

# Load structure of choice (e.g. GFP)
pdb = md.load_pdb('https://files.rcsb.org/download/1GFL.pdb.gz')

# Initialize GNMA object
gnma = GNMA(mode=5, nb_cutoff=1., selection='chainid 0 and backbone')

# Transform the PDB into a short trajectory of a given mode
gnma_traj = gnma.fit_transform(pdb)

Complaints

Post to the issue tracker.

Shout-outs

• ProDy (for loose inspiration)