Collections:
"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, 2443🔥, 0💬
Popular Posts:
Molecule Summary: ID: FYI-1002013 Names: InChIKey: RZTAMFZIAATZDJ-UHFFFAOYS A-NSMILES: CCOC(=O)/C1=C...
Molecule Summary: ID: FYI-1002218 Names: InChIKey: MVAWJSIDNICKHF-UHFFFAOYS A-NSMILES: CC(=O)NCCc1c[...
Molecule Summary: ID: FYI-1003010 Names: InChIKey: YSIMTGNFODFMMA-LDGWMWDYS A-NSMILES: O=C1NC=NC2C1N...
Molecule Summary: ID: FYI-1003110 Names: InChIKey: AUJKAZPNMXBSIW-NKPNRJPBS A-NSMILES: Oc1ccccc1.Sc1...
Molecule Summary: ID: FYI-1001100 SMILES: Received at FYIcenter.com on: 2021-12-29