RDKitters,
Long time no type, I've been busy with that little chestnut of my PhD...
I would like to align two molecules and calculate the shape tanimoto with
ShapeTanimotoDist(...). The issue is that this method requires a
pre-defined alignment - which I do not have.
Is there a way how to do a molecular volume overlap in RDKit? I cannot
seem to find it and the only related discussion I can find is
here<http://www.mail-archive.com/[email protected]/msg00512.html>.
But the fourth slide
here<http://www.slideshare.net/baoilleach/cinfony-bring-cheminformatics-toolkits-into-tune>,
clearly states that RDKit is able to do this.
If this is not RDKit-doable anyone else has come across some publicly
available tools to do this? A quick search lead me to
Shape-it<http://silicos-it.com/software/shape-it/1.0.1/shape-it.html>,
from Hans (who I met at the user group meeting) - anyone used this before?
p.s. no one ever sent/made available the group photo we took at the 1st
RDKit meeting :(
-
Jean-Paul Ebejer
Early Stage Researcher
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