Thanks Greg.
It took me a while to understand what you wrote. I'm so SMARTS oriented that I
was thinking that if the user draws a carbon (yielding the SMILES of C) then
it would not match against a c in the target.
Your point, I believe, is that a sketched carbon should match aliphatic or
Hello everybody,
i try to install rdkit on Mac OX X with these instructions:
http://code.google.com/p/rdkit/wiki/BuildingWithCmake
Boost works and rdkit (i think) works too but if i do the ctest over 50% of the
tests failed and if i try to import Chem from rdkit in python it didnt found
the
On Mon, Dec 12, 2011 at 2:13 PM, Andrew Dalke da...@dalkescientific.com wrote:
It took me a while to understand what you wrote. I'm so SMARTS oriented that
I was thinking that if the user draws a carbon (yielding the SMILES of C)
then it would not match against a c in the target.
Your
On Wed, Dec 7, 2011 at 5:06 AM, Greg Landrum greg.land...@gmail.com wrote:
Dear JP,
I do not see how AddHs will help me when replacing [OH] with [O-], but
that might just be me being thick.
My problem is that ps = AllChem.ReplaceSubstructs(mol, patt, repl,
replaceAll=True) in my original
Dear Jochen,
On Mon, Dec 12, 2011 at 3:17 PM, Jochen Schreiber joc...@googlemail.com wrote:
Hello everybody,
i try to install rdkit on Mac OX X with these
instructions: http://code.google.com/p/rdkit/wiki/BuildingWithCmake
Boost works and rdkit (i think) works too but if i do the ctest over
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