I saw there are a number of chemoinformatics nodes developed already, but has anyone thought of using ChemAxon's tools? They are free for academics... and an API is available...
Incorporating (semi-) commercial SW is not all that high on our priority list. We'll support them any way we can if they (or you?...) want to do it though.
Since I am not a (real) developer, I am trying to get incentives to people who are and would be interested to collaborate... How did it work with Tripos and Schrodinger, they developed it for you?
I am also interested in getting chemaxon tools integrated into knime. I will have a look at what is required when I get a bit of time - I am very busy at the moment. If it doesn't look too difficult, I'll have a go at the integration myself.
great! I would appreciate some help in this matter; I am also busy at the moment but I will get back soon.. will you attend the ChemAxon UGM meeting in Budapest?
unfortunately attending the UGM is not possible. I'm in Australia so it is quite a long flight to Hungary!
I read the jchem/knime integration request thread on the chemaxon forums - was that also your request? [EDIT - I checked, it was you] I downloaded the examples provided by the chemaxon staff but have not had a chance to look through it yet.
I'll post back once I've had a good look at the example code.
Indeed it was me - I also had no chance with the code provided by ChemAxon! And I haven't had the chance to look at it yet.
We should keep in touch, I will keep you posted about discussions I hopefully will have at the UGM.