This is great Andrew (especially the subsequent explanation)! Many Thanks.
Considering that this is a task lots of people will want to do - is
this code CONTRIB dir material?
(perhaps max_workers should be a fourth command line argument defaulting to 1)
A few months (years?) back Greg
Hi James,
Yes – I just checked the files I generated for the ph4 definitions and they
definitely do not have the tautomer recognition (guess I am just not SMART
enough for this ;-). I will follow up with Greg and see how quickly we can get
the fdef file as a contribution so people can start to
Is there anything in RDKit to neutralize charges, like what
Corina does with the 'neu' option? Quoting from the
Corina documentation:
• The new option -d neu neutralizes formal
charges at acids, alcoholates, and basic nitrogens
by adding or removing protons. Often it is useful
Hi James,
You're right. I checked out the true HEAD which is 2234 but it still
failed!
This is the make log:
MS-Verdun:build georgep$ cmake -D PYTHON_LIBRARY=/${PYTHON_ROOT}/Python
-DPYTHON_INCLUDE_DIR=${PYTHON_ROOT}/Headers .. 21 | tee cmake.log
-- The C compiler identification is GNU 4.2.1
--
homebrew is using the old svn repo?
On 09/10/12 22:33, James Swetnam wrote:
George-
My templating fix was submitted as 2155, and HEAD in SVN is at 2234.
I'm not terribly familiar with homebrew, or why it thinks 2148 is HEAD
James
On Tue, Oct 9, 2012 at 2:27 PM, George Papadatos
My apology. The homebrew formula was using the old svn repo. (I thought
sourceforge would do a redirect automatically from the old repo.) It has been
fixed. Try these and see if it works:
brew untap edc/homebrew-rdkit
brew tap edc/homebrew-rdkit
brew rm rdkit
brew fetch --HEAD rdkit --force -v
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