Hello RDKit users,
I have been successful in loading a variety of organic molecules with as
follows:
n = Chem.MolFromPDBFile(filename1, removeHs=False)
AllChem.Compute2DCoords(n)
Draw.MolToFile(n, filename2)
Strangely, a PDB with a single, neutral oxygen atom is printed as water. Is
there someway I can turn feature off?
Best,
Eric
------------------------------------------------------------------------------
Dive into the World of Parallel Programming! The Go Parallel Website,
sponsored by Intel and developed in partnership with Slashdot Media, is your
hub for all things parallel software development, from weekly thought
leadership blogs to news, videos, case studies, tutorials and more. Take a
look and join the conversation now. http://goparallel.sourceforge.net
_______________________________________________
Rdkit-discuss mailing list
[email protected]
https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
