Dear Kirk,
On Fri, Nov 21, 2008 at 12:38 AM, Robert DeLisle rkdeli...@gmail.com wrote:
After running through the process with exception handling in place I was
able to isolate 10 structures that were being problematic. All of them had
at least one bond designated as 0 order in the SD file -
Fantastic! Thanks, Greg!
After I got things working I've been able to generate a database and do some
preliminary searches. I'm impressed at how quickly I can search ~100,000
compounds with SMARTS patterns. I have a feeling this one is going to get a
lot of use.
-Kirk
On Mon, Nov 24, 2008
On Mon, Nov 24, 2008 at 5:11 PM, Robert DeLisle rkdeli...@gmail.com wrote:
Fantastic! Thanks, Greg!
After I got things working I've been able to generate a database and do some
preliminary searches. I'm impressed at how quickly I can search ~100,000
compounds with SMARTS patterns. I have a
Greg,
After running through the process with exception handling in place I was
able to isolate 10 structures that were being problematic. All of them had
at least one bond designated as 0 order in the SD file - much as you found
for some of the other structures previously. I assume that these
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