Hello all,
I've been trying to output my 3D mol object that has Gasteiger charges to
mol2 file format. How would I go about that? I've only found it for mol and
pdb.
Here is the code I'be been using if that helps:
~~~
from rdkit
Hello all,
I've been having problems installing RDKit for python in Ubuntu.
The installation guide simply states to run: "sudo apt-get install
python-rdkit librdkit1 rdkit-data".
I've done this but when I run a python with "from rdkit import Chem"
it says that "ImportError: No module named
Rdkit already has a way to serialize conformers, the binary pickle format!
Perhaps we should make a file extension for multiple molecules. Say ".rdk" and
call it a day. Like inchi the source code is the reference :)
Brian Kelley
> On Oct 27, 2016, at 2:05 AM, Greg Landrum
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