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Compound conversion (version 3.1.1+galaxy0)

Molecular input file:

Valid file types are: SDF, MOL, MOL2, CML, InChI, SMILES, and PDB

Output format:

Explicitly include hydrogens in output (-xh):

Do not include isotopic or chiral markings (-xi):

Show radicals in lower case (e.g. ethyl as Cc) (-xr):

Output atomclass (e.g. [C:2]) (-xa):

Split multi-molecule files into a collection:

Delete hydrogen atoms, make all hydrogens implicit:

(-d)

Add hydrogens appropriate for pH:

-1 means deactivated (-p)

Convert dative bonds:

e.g. [N+]([O-])=O to N(=O)=O (-b)

Append the specified text after each molecule title:

Uniqueness according to:

What this tool does

The compound converter combines several Open Babel command prompt converters into a single easy-to-use tool. It interconverts various chemistry and molecular modeling data files. The output format can be specified as well as several parameters. Some parameters are available for all tools (e.g. protonation state and pH) while others are specific for a given output format (e.g. exclude isotopes for conversion to canSMI).

Output

Can be specified manually.