Request

Hi Dmitry

I wonder whether GGA has a policy regarding fingerprint to be developed within knime.

Any place to find where your FP are from? Any thought for further development of classical or

new unclassical FPs?

Best

Andrea Z

Andrea,

GGA's Indigo molecule fingerprints are original and the code that builds them is open-source (C++), but unfortunately there is no published paper describing them. Basically, they are like Daylight fingerprints, but they are built by enumerating molecule's rings and sub-trees of certain sizes.

I am not sure I understood what you mean by "fingerprint to be developed within knime". Do you mean building fingerprints for molecules or matching fingerprints?

 

Best regards,

Dmitry

Hallo Dmitry

sorry for long silence. I was thinking about future FP schemes you may want to add to Indigo.

I am actually working with a very simple FP scheme which has been published long ago (2006) but has not revealed all its potential. I can send to you some literature and latest development. CCG has taken it and brought into SVL but people still need MOE license.

LEt me know whether it could be interesting for GGA. Anyone attending to 9th ICCS in Nordweijkerhout (NL) in early June? We could talk there, I will be giving a seminar on some applications of them (together with Indigo and with RDKit) within KNIME.

Best

Andrea

Andrea,

Unfortunately, AFAIK nobody from GGA is going to attend the ICCS conference. Is the present version of your new algorithm published anywhere? Please feel free to send the details either publicly to indigo-dev@googlegroups.com, or here, or privately to me (dpavlov@ggasoftware.com).

Also, you may want to know that the Indigo engine is actually open and extensible with plugins, which can be created by anybody in either C++ or Java and distributed independently. Similarly, one can distribute his own KNIME nodes basing on Indigo nodes.

Best regards,

Dmitry