There are several tools in e-LBOW besides the main program, elbow.builder.
Switches e-LBOW to expert mode. This provides more options which are more advanced. A complete list of the expert options.
Switches e-LBOW to novice mode which is the default. This removes the more complicated options. A complete list of novice options.
Attempt to align two molecules from two files and provide a comparison of bond lengths and bond angles.
A simple utility that takes any of the available inputs for e-LBOW that contains cartesian coordinates and outputs either a PDB or XYZ file. To convert a XYZ to PDB format:
elbow.convert filename.xyz pdb
results in a file filename.xyz.pdb.
To convert a CIF file to XYZ format and specify the filename:
elbow.convert filename.cif filename.xyz
results in a XYZ file named filename.xyz.
For PDB files which have multiple residues, a residue can be specified by the three letter code:
elbow.convert filename.pdb xyz --residue <residue>
Data can also be piped:
cat filename.pdb | elbow.convert --pipe xyz
Searches for a browser and loads the e-LBOW documentation.
Several SMILES strings and PDB files are packaged with e-LBOW for testing. A listing of the available PDB files is obtained by running elbow.get_pdb and a PDB file is returned by:
elbow.get_pdb atp
Several SMILES strings and PDB files are packaged with e-LBOW for testing. A listing of the available SMILES strings is obtained by running elbow.get_smiles and SMILES string is return by:
elbow.get_smiles atp
The SMILES strings can used with elbow.builder thus:
elbow.builder --key atp
Attempts to find a chemical viewing program and display the molecule:
elbow.view filename.pdb
Additionally, a residue in a PDB file can be selected:
elbow.view filename.pdb --residue ATP
Piping is facilitated via:
cat filename.pdb | elbow.view --pipe