GitHub Repository
health-universe/splitmultimol2
Status
Ready
Created On
Updated On
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.

More details

Use Cases Limitations Evidence Owner's Insight

The app assists with splitting a multi-MOL2 file into individual MOL2 files. It also efficiently processes large multi-mol2 files (up to Gigabytes) by using a generator expression, avoiding the need to load the entire file into memory at once.

The correct functioning of the app relies on accurate molecule names within the input file. Any inconsistencies or missing information in the naming structure may affect the splitting process.

Based on the GitHub: https://github.com/rasbt/protein-science?tab=readme-ov-file#substructure-alignment-using-openeye-oechem-rmsd

Try it out with this Multi-Mol2 File: https://github.com/rasbt/protein-science/blob/master/scripts-and-tools/split_multimol2/data/confs.mol2

Stable

Warning: App may appear to work well but has not been peer reviewed. Not intended for clinical use. Use with caution.


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Owner

Kinal Patel

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