Dear Paul,
On Sun, Sep 19, 2010 at 3:16 PM, Paul Emsley paul.ems...@bioch.ox.ac.uk wrote:
I was hoping that the tools of RDKit can be used in the generation of
such files (starting from SMILES or a 2D mol2 description [1]). It
seems to me that many of the data items *can* be generated. The
On 18/09/10 05:19, Greg Landrum wrote:
On Sat, Sep 18, 2010 at 12:05 AM, Geoffrey Hutchison
ge...@geoffhutchison.net wrote:
So now with the replace function in python I can easily remove
sterochem information from the molecule.
smiles_corrected = smiles_broken.replace(@,)
Once I
Dear Hari,
On Thu, Sep 16, 2010 at 8:44 PM, hari jayaram hari...@gmail.com wrote:
I am working with several ligands from a database stored in a SMILES
format. I am using the SMILES string to get three dimensional
coordinates (pdb format file) using a third-party program called
libcheck.
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