Collections:
"babel -... --..." Command - Generic Conversion Options
What are generic conversion options that I can use on "babel" commands for all input and output formats?
✍: FYIcenter.com
"babel" commands supports a number of generic conversion options that applies all input and output formats as listed below:
--addtotitle Append text to the current molecule title --addformula Append the molecular formula after the current molecule title -b Convert dative bonds: e.g., [N+]([O-])=O to N(=O)=O -c Center atomic coordinates at (0,0,0) -C Combine molecules in first file with others having the same name -e Continue after errors -d Delete Hydrogens ---errorlevel 2 Filter the level of errors and warnings displayed: 1 = critical errors only 2 = include warnings too (default) 3 = include informational messages too 4 = include "audit log" messages of changes to data 5 = include debugging messages too -f # For multiple entry input, start import with molecule # as the first entry -F Output the available fingerprint types -h Add hydrogens -H Output usage information -H format-ID Output formatting information and options for format specified -Hall Output formatting information and options for all formats -i<format-ID> Specifies input format, see below for the available formats -j --join Join all input molecules into a single output molecule entry -k Translate computational chemistry modeling keywords (e.g., GAMESS and Gaussian) -m Produce multiple output files, to allow: - Splitting one input file - put each molecule into consecutively numbered output files - Batch conversion - convert each of multiple input files into a specified output format -l # For multiple entry input, stop import with molecule # as the last entry -o format-ID Specifies output format, see below for the available formats -O outfile Specify the output file. This option applies to obabel only. -p Add Hydrogens appropriate for pH (use transforms in phmodel.txt) --property Add or replace a property (e.g., in an MDL SD file) -s SMARTS Convert only molecules matching the SMARTS pattern specified --separate Separate disconnected fragments into individual molecular records -t All input files describe a single molecule --title title Add or replace molecular title -v SMARTS Convert only molecules NOT matching SMARTS pattern specified -z Compress the output with gzip
⇒ "babel" Command Option Argument Syntax
⇐ "babel" Command - From STDIN To STDOUT
2021-07-19, 845🔥, 0💬
Popular Posts:
Molecule Summary: ID: FYI-1000271 SMILES: N[C@@](F)([12C])C(=O)O Received at FYIcenter.com on: 2021-...
Molecule Summary: ID: FYI-1000279 SMILES: C[C@H](CCl)F Received at FYIcenter.com on: 2021-03-03
Molecule Summary: ID: FYI-1002617 Names: InChIKey: LLWRARCBKQCISL-SOFGYWHQS A-NSMILES: CC/C=C/CCCC(=...
Molecule Summary: ID: FYI-1002070 Names: InChIKey: LPNBBFKOUUSUDB-UHFFFAOYS A-NSMILES: Cc1ccc(C(=O)O...
Molecule Summary: ID: FYI-1001098 SMILES: C1=C[CH-]C=C1.C=1C=C[CH- ]C1.[Fe+2]Received at FYIcenter.c...