mol-kit

mol-kit

This library currently has several main features:

• handle input file format conversions for DFT calculation (such as: ORCA, GAUSSIAN, VASP...)
• handle file format conversions for visualization molecule 2D&3D structure.
• fast and robust conformer calculation (need xtb-python installed)
  • this feature stands on the shoulders of rdkit and xtb
  • usage:
    • python ./mol-kit.py -w 3 -ag FIRE -i in -o out
    • '--weight', '-w', Number of conformations sampled per molecule = Rotatable molecular bonds * weight', default=3;
    • '--algorithm', '-ag', Structural optimization iterative algorithm, LBFGS,FIRE', default='FIRE';
    • '--in_path', '-i', Folder of molecules to be calculated, default='in';
    • '--out_path', '-o', Folder for the result output', default='out'