[Rdkit-discuss] RDKit workflow in KNIME

[Stuart Ember]

Hello All,

I have been trying to get the 09901004_Filtering A Hitlist workflow from KNIME 
working but cannot set the location of the sieve files containing the pains 
data. When I try and configure the node, an error is thrown stating this data 
is missing. Since this workflow was downloaded from the public server, I don't 
understand why it is not automatically downloaded. I'd appreciate it if anyone 
can offer advice as to where I can find the missing data please? I just started 
learning to use KNIME and realize that I may have overlooked something trivial.

Many thanks for your help.

Stuart

Stuart W. Ember
Senior Research Scientist
Reaction Biology Corp.
1 Great Valley Parkway, Suite 18
Malvern, PA 19355

stuart.em...@reactionbiology.com
610.722.0247
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[Rdkit-discuss] Help for a beginner to RDKit and KNIME

[Stuart Ember]

Hi Greg,

Many thanks for your reply today. I just subscribed to the RDKit mailing list 
and, as per your suggestion, will use this forum from now on regarding any 
questions I have. I'm very excited to start using the RDKit and would really 
appreciate help from you and the wider user community with the concerns I wrote 
previously, and have copied them again below:

I downloaded myChEMBL20 on to a Ubuntu virtual machine in order to have RDKit; 
in addition, I have installed KNIME locally on a Windows 10 workstation. As a 
starting point to KNIME training, I downloaded the 09901004_Filtering A Hitlist 
public workflow from the public server but have not been able to use it as I 
can't obtain access to the associated PAINS.sieve files ("Can't access 
'knime://knime.workflow/../data/pains_filter/PAINS.sieve'"). Would it be 
possible for you to send me these files please? Is PAINS.sieve a concatenated 
file containing PAINS_FilterFamilyA, B, and C.sieve?

Secondly, I recently downloaded "Machine Learning in the Life Sciences... with 
KNIME!" from the internet and would like to reproduce this data in my hands. 
Would it be possible for you to send me the associated KNIME workflow please? 
Alternatively, if you have any beginner-level material on ML methods as applied 
to small molecule design, I would be very grateful if you could send it to me.

Many thanks for your help!

Best regards,

Stuart

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