Commit 6ee2d41c authored by Jacob Durrant's avatar Jacob Durrant
Browse files

Minor update.

parent 3631e208
......@@ -205,11 +205,8 @@ def mol_gridify(
v = math.exp((-2 * d2) / r2)
# add effect
try:
# Acc type: 0 (sum overlapping points)
grid[rotation_idx][layer_offset + ft][x][y][z] += v
except:
import pdb; pdb.set_trace()
# Acc type: 0 (sum overlapping points)
grid[rotation_idx][layer_offset + ft][x][y][z] += v
return grid
def flatten_tensor(grid, shape):
......
......@@ -103,6 +103,6 @@ if __name__ == "__main__":
make_grid(
receptor_pdb,
ligand_sdf,
[0.512000, 3.311000, 12.006000],
[14.62, 9.944, 24.471],
)
?"""
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