Hi RDKitters,
I've been looking at using RDKit to view molecules in PyMol as Greg showed at
the UGM. I found the test file in the source and started firstly to replicate
this, which threw and error so I then tried to run the test python
Hi Greg,
On 25 January 2013 04:36, Greg Landrum greg.land...@gmail.com wrote:
That's pretty much what I would do. Fortunately, you don't have to
code it, because it's already there:[1]
[1] Incidentally, I love being given that answer :)
In [6]: [Chem.MolToSmiles(x,True) for x in
On Fri, Jan 25, 2013 at 12:47 PM, JP jeanpaul.ebe...@inhibox.com wrote:
Out of pedantry, why do some labels *not* have a numeric label (using
2012_12_1)? All atoms have a numeric id; so the label should all be
attached to a numeric label e.g.
mols = [ Chem.MolFromSmiles('CC(=O)CN(C)C'),
Hello,
I have noticed an issue with InChI generation, in a rather specific
situation...
There are cases where the following generates different InChIs, whereas
they ought to be identical
new_mol = reduce(Chem.CombineMols, Chem.GetMolFrags(old_mol, asMols=True))
old_inchi =
Dear Takayuki,
On Sat, Jan 26, 2013 at 5:37 AM, Taka Seri serit...@gmail.com wrote:
Dear all.
I tried to build the postgresql cartridge.
(=http://code.google.com/p/rdkit/wiki/BuildingTheCartridge)
Os X 10.7.5, RDKit ver 2012_12_1, and PostgreSQL ver 9.1.3
I could not build the cartridge.
I
Nick,
On Fri, Jan 25, 2013 at 11:42 AM, Nicholas Firth
nicholas.fi...@icr.ac.ukwrote:
Hi RDKitters,
I've been looking at using RDKit to view molecules in PyMol as Greg showed
at the UGM. I found the test file in the source and started firstly to
replicate this, which threw and error so I
Dear Greg.
Thank you for your quick reply.
Your advice is helpful for me.
I tried rebuilding the .o files, then all tests were passed !
I'm very grateful to you.
takayuki
2013/1/26 Greg Landrum greg.land...@gmail.com
Dear Takayuki,
On Sat, Jan 26, 2013 at 5:37 AM, Taka Seri
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