split_multimol2

protein-science - Scripts and Tools

Efficient Multi-MOL2 File Splitter

Sebastian Raschka, 09/01/2014
** Version 1.0**

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The split_multimol2.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.

Even very large multi-mol2 files (up to Gigabytes) can be parsed efficiently due to the usage of a generator expression, thus, split_multimol2.py avoids reading in the whole file into memory at once, but processes it incrementally.

Requirements:

• Python 2.7.x or Python 3.x

Usage:

run python ./split_multimol2.py --help for the usage information:

usage: split_multimol2.py [-h] [-v] MOL2_FILE OUT_DIR

Splits a multi-mol2 file into individual mol2 files

positional arguments:
  MOL2_FILE
  OUT_DIR

optional arguments:
  -h, --help     show this help message and exit
  -v, --version  show program's version number and exit

Example: center of mass of a protein

command:

python ./split_multimol2.py confs.mol2 my_out_dir

output: