maestro2charmmgui 0.1.2

Format transformation from Maestro to CHARMM-GUI. This can make the CHARMM-GUI recognise the original orientation of the hydrogen atoms in the Maestro file.

Maestro2CharmmGUI

# install
pip install maestro2charmmgui

Check whether it works:

pytest

# 2 passed, 1 warnining

For usage, see the jupyter notebook for renaming the hydrogens defined in Maestro into CHARMM's definition.

from maestro2charmmgui.rename import transform_with_resname

# rename the atoms by using a residue-based corresponding dictionary with a single function
input = "path/to/pdbfile.pdb"
output = "path/to/pdbfile_charmm.pdb"

transform_with_resname(input, output)