![]() Output format options are preceded by 'x', e.g. Input format options are preceded by 'a', e.g. Individual file formats may have additional formatting options. The following formats are currently supported by Open Babel:Īrc - Accelrys/MSI Biosym/Insight II CAR format Ĭache - CAChe MolStruct format Ĭacint - Cacao Internal format Ĭar - Accelrys/MSI Biosym/Insight II CAR format Ĭdx - ChemDraw binary format Ĭom - Gaussian 98/03 Cartesian Input Ĭrk2d - Chemical Resource Kit 2D diagram formatĬsr - Accelrys/MSI Quanta CSR format įch - Gaussian formatted checkpoint file format įchk - Gaussian formatted checkpoint file format įck - Gaussian formatted checkpoint file format įh - Fenske-Hall Z-Matrix format See -H format-ID for optionsĬonvert only molecules NOT matching SMARTS pattern specified t All input files describe a single moleculeįormat-specific output options. Separate disconnected fragments into individual molecular records p Add Hydrogens appropriate for pH (use transforms in phmodel.txt)Īdd or replace a property (e.g., in an MDL SD file)Ĭonvert only molecules matching the SMARTS pattern specified ![]() Specifies output format, see below for the available formats l # For multiple entry input, stop import with molecule # as the last Batch conversion - convert each of multiple input files Splitting one input file - put each molecule into m Produce multiple output files, to allow: k Translate computational chemistry modeling keywords (e.g., GAMESS Join all input molecules into a single output molecule entry Specifies input format, see below for the available formats Output formatting information and options for all formats Output formatting information and options for format specified F Output the available fingerprint types f # For multiple entry input, start import with molecule # as the first C Combine molecules in first file with others having the same nameįilter the level of errors and warnings displayed:Ĥ = include "audit log" messages of changes to data b Convert dative bonds: e.g., ()=O to N(=O)=O See -H format-ID for options allowedĪppend text to the current molecule titleĪppend the molecular formula after the current molecule title ![]() More than oneĬan be used, and a molecule title can be included if enclosed inįormat-specific input options. SMILES string should be enclosed in quotation marks. If only input and output files are given, Open Babel will guess the fileĮnter SMILES string and use it in place of an input file. For more information, se the Open Babel web pages Open Babel is also a complete programmers toolkit for developingĬhemistry software. Strings, which can be used in place of an input file. It further has a shortcut for entering SMILES Only works when the option is the last on the line with obabel no such The user needs to specify parameter values on options. Normal Unix convention for commandline programs and more flexible when O outfile DESCRIPTION babel is a cross-platform program designed to interconvert between manyįile formats used in molecular modeling and computational chemistry and NAME babel, obabel - a converter for chemistry and molecular modeling dataīabel infile outfile obabel
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