"babel ... -f # -l #" - Split Large Molecule File
How to split a file with a large number of molecules?
✍: FYIcenter.com
You can split a file with a large number of molecules into smaller files
by extracting a chunk of molecules to the output
using the "-f #" and "-l #" options.
The "-f #" option specifies the index of the first molecule to be extracted.
The "-l #" option specifies the index of the last molecule to be extracted.
For example, the following "babel" command extract 100 molecules from a large file starting at molecule # 101.
fyicenter$ babel molecules.sdf molecules-chunk.sdf -f 101 -l 200 100 molecules converted 1972 audit log messages
For example, the following "babel" command extract the first molecule from a large file:
fyicenter$ babel molecules.sdf molecule-first.sdf -f 1 -l 1 1 molecule converted 20 audit log messages
⇒ "babel -h" Command - Add Hydrogens to Molecule Data
⇐ "babel" Command Option Argument Syntax
2020-09-30, 3880🔥, 0💬
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