how to automatically split mol2 file containing multiple ligands
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4.1 years ago
sunyeping ▴ 110

Dear Biostars users,

I wish to do some virtual screening with autodock 4. I have split a sdf file contains over a thousand compounds into single mol2 file. However, I find lots of such mol2 files still contain multiple ligands whose coordinates mix together and so can not be split by shell command "csplit". Please find three such examples at:

https://drive.google.com/drive/folders/1AiW00lbA4tRfLu-l47QfxWVn8PqnQ-5J?usp=sharing

Do you know how to write a script to split such mol2 files into single ligands so that large amount of such files can be automatically splited?

Thank you in advances.

autodock virtual screening • 1.6k views
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