mol-kit 0.0.2

This is a molecule structure file conversion library

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](https://github.com/rdkit rdkit github) and [xtb](https://github.com/grimme-lab/xtb xtb github)
  • usage:
    • python ./mol-kit.py -w 3 -ag FIRE -i in -o out
    • '--weight', '-w', 每个分子的构象采样数量=可转动键*weight',default=3;
    • '--algorithm', '-ag', 结构优化迭代算法, LBFGS,FIRE', default='FIRE';
    • '--in_path', '-i', 待计算分子的文件夹', default='in';
    • '--out_path', '-o', 结果输出的文件夹', default='out'