Add hydrogens and ligand superposition in pipeline pilot

HI,

 

do in pipeline pilot components exist for:

- adding hydrogens for a PDB receptor

- given two ligands in some 3D format, get a picture of both molecules at the same time (alignment not necessary)

 

Thanks

 

Hi,

 

- adding hydrogens for a PDB receptor

Our Standardizer tool can add explicit hydrogens to molecules (all atoms, not just the receptor part).

It is also implemented as a Pipeline Pilot component called "ChemAxon Standardize" (under ChemAxon -> Manipulators)

More information on Standardizer:

http://www.chemaxon.com/product/standardizer.html

 

- given two ligands in some 3D format, get a picture of both molecules at the same time (alignment not necessary)

Do you want to display their superposition or beside each other ?

The "ChemAxon Molecular Table Viewer"  component can display multiple molecules beside each other (uses Marvin Applets), but has not option for superposition.

Outside Pipeline Pilot I suggest to take  a look at MarvinSpace:

http://www.chemaxon.com/product/mspace.html

It can also display the superposition and can align using the alignment plugin if necessary.

This functionality is also available for MarvinSketch, please let us know if you need more information.

Best regards,

Szilard