Time evaluation for calculating molecular descriptors using the cdk
To estimate the time needed to calculate molecular descriptors for many molecule (more than 200000) I created a workflow which measured the time needed to calculate each molecular descriptor. This workflow can be found here.
The time needed to calculate different molecular descriptors for 1000 molecules:
No the bar plot is done manually! But it wouldn’t be such a big deal to create a worker which will do this bar plot! There are already worker which creates bar plots like the CompareART2AClassificationResults worker.
I would perform substructure searches for the functional groups with contains an AnyAtom as atom to the functional group. After the search I would try to access this atom.
Is the bar plot also made by the workflow? I should adapt it for PubChem and/or ChemSpider…
No the bar plot is done manually! But it wouldn’t be such a big deal to create a worker which will do this bar plot! There are already worker which creates bar plots like the CompareART2AClassificationResults worker.
Can you please help me out?????
I am trying to access the neighboring atoms of any functional group(eg. alkane)in a molecule…
But i am not getting the result right..
can you please help me to do the same?????
Or any tips for the same???
(I am using JOELIB2-API)
Sorry I have no experience with Joelib.
hey… thanks for reply…
but if you explain how to do it in cdk, it will be ok for me..!!!
Thanks…
Suyog
I would perform substructure searches for the functional groups with contains an AnyAtom as atom to the functional group. After the search I would try to access this atom.