This is a molecule structure file conversion library
Project description
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'
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