Dear JP.
I think Shape-it is good tool .
And I think USRCAT is good tool too.
Reference is here "http://www.jcheminf.com/content/4/1/27/abstract";.
USRCAT is available from here "https://bitbucket.org/aschreyer/usrcat";.
Thanks.
Taka
2013/1/22 JP <[email protected]>
>
> 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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