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[back to overview]

Split multi-MOL2 files

The mol2_split.py splits a file that contains multiple MOL2 structures into individual MOL2 files where the names of the output files correspond to the name of the molecule in the input file.

Usage

Run ./split_multimol2.py --help for usage information:

usage: mol2_split.py [-h] [-i INPUT] [-o OUTPUT]

Splits a multi-MOL2 file into individual mol2 files

optional arguments:
  -h, --help            show this help message and exit
  -i INPUT, --input INPUT
                        MOL2 input file.
  -o OUTPUT, --output OUTPUT
                        Output directory for the individual mol2 files.


Example

Input: A file that contains multiple MOL2 structures.

./mol2_split.py -i ~/Desktop/confs.mol2 -o ~/Desktop/my_out_dir

File Output: MOL2 structures split into separate files.