Hello,
We've been using the RDKit nodes in KNIME for quite a while without
any problems. But suddenly they ceased to work on some computers,
while still working on other ones. Tried with a fresh KNIME
installation with latest RDKit nodes - same problem. What could be
wrong? I pasted the
Many thanks Jan, that's very helpful.
Cheers,
George
On 20 February 2014 21:32, Jan Holst Jensen j...@biochemfusion.com wrote:
Hi George et al,
flexmatch(... 'all') is the most strict exact match that the
Symyx/Accelrys cartridge has. You can relax the matching behavior to
varying
On 2014-02-21 11:04, Michal Krompiec wrote:
Hello,
We've been using the RDKit nodes in KNIME for quite a while without
any problems. But suddenly they ceased to work on some computers,
while still working on other ones. Tried with a fresh KNIME
installation with latest RDKit nodes - same
Hi Greg,
Are there any plans for a mol_*to*_ctab() function in the PG cartridge ?
Would make SD file export from the database a bit easier.
If there are no immediate plans, I can take a stab at adding it myself.
* Looks like rdkit_io.c is the place to add it ?
* Should I manually define the
Hi Jan,
Great idea. I'd be happy to add it, but I can also talk you through it if
you want to gain the experience.
One important question: if structures don't have conformers (if they are
loaded from SMILES, for example), should ctabs with all zero coordinates be
generated or should depictions
Hi Greg,
It would be great to gain the experience. I am working on a registration
project where we will likely need to surface additional functions in the
cartridge, just to try them out. So, knowing how to do that in a way
where things that turn out useful can be contributed back cleanly
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