Small library for creating 3D grids from pdb files
Run
pip install git+https://bitbucket.org/ignatovmg/mol_grid.git
Import classes
from mol_grid import Grid, GridMaker, dot_torch
Create a grid with
grid = Grid(grid=np.ones(10, 3, 3, 3), origin=np.array([1., 2., 3.]), delta=np.array([1., 1., 1.]))
Save it in .dx format
grid.save("grid.list")
Make grid from a prody atom group
ag = prody.parsePDB(prody.fetchPDB('1ao7'))
maker = GridMaker()
grid = maker.make_grids(ag)
grid.save("1ao7.list")
If you're changing cgrids.pyx, the you need to run cython cgrids.pyx to generate
a new cgrids.c file and then run pip install .