Hi Pascal,
> What do you think of an additionnal score for comparing new ligands to
> the reference? Let's say the reference has 2 interactions, and that
> you have a new ligand with exactly the same 2 interactions and a third
> interaction: this ligand would have a lower tanimoto score, but it
>
Maybe @COMMENT would be a better place for them?
http://tripos.com/data/support/mol2.pdf
Pozdrawiam, | Best regards,
Maciek Wójcikowski
mac...@wojcikowski.pl
W dniu 4 kwietnia 2012 20:08 użytkownik Conrad Huang
napisał:
> Our approach to file formats in Chimera is to support the "native"
Hello Pascal,
> Great - I've been using the Marcou's C++ program. Works fine.
> I don't use it so often, but I'll look at your version and try it when
> I have some time - I'm not a good programmer, but it's, as you said,
> much easier for me with python...
Wow, great makes sure to check the curr
gsgs
--
Pada Rab, 4 Apr 2012 18:04 ICT Pascal Muller-3 [via Open Babel] menulis:
>
>
>Hello,
>
>> I've just released http://code.google.com/p/pyplif/ PyPLIF , a Python-based
>> Protein-Ligand Interaction Fingerprinting which is using Open Babel library.
>
>Great -
Hello,
> I've just released http://code.google.com/p/pyplif/ PyPLIF , a Python-based
> Protein-Ligand Interaction Fingerprinting which is using Open Babel library.
Great - I've been using the Marcou's C++ program. Works fine.
I don't use it so often, but I'll look at your version and try it when
