If not, would it be possible to include such an option in a future version?
|I see. You can implement a custom descriptor. Generate the Cfp-s for each reactants and convert the bits to individual decimal numbers. The ChemicalFingeprint class offers various ways to do that, though no direct bitstring-to-decimalvector method is available. You may consider either http://www.chemaxon.com/jchem/doc/api/chemaxon/descriptors/ChemicalFingerprint.html#toDecimalString() |
You can derive your descriptor from the CustomDescriptor class http://www.chemaxon.com/jchem/doc/api/chemaxon/descriptors/CustomDescriptor.html,
this constructor http://www.chemaxon.com/jchem/doc/api/chemaxon/descriptors/CustomDescriptor.html#CustomDescriptor(int,%20int)
can be used to create a decimal descriptor.
An example of implementing custom fingerprints can be found in the Screen developers guide: http://www.chemaxon.com/jchem/doc/guide/screen/index.html#custom .
In the Contrib area of the forum you find a custom fingerprint implementation by one of our user, this may also help: http://www.chemaxon.com/forum/ftopic352.html.
It should be very easy and straightforward to implement the reaction fingerprint you designed, only this merging of individual fingerprints need to be implemented, the rest is provided by the Screen framework. If not - tell us!
|But the decimal or float will still only get values of 0 (or 0.0000000) or 1 (1.0000) , right? Or would it get the counts?|
|But in that case wouldn't I have to reimplement the algorithms for the hashed fingerprints?|
|O.k. that should be straightforward to implement. Good luck and let us know if we can help.|
Dear Colleagues, as I understand reaction fingerprints can be used for description fo the enzymatic and biochemical reactions as well? Are there some publications, which use chemical reaction fingerprints for the next tasks:
1. Prediction of compounds to be a substrate for certain enzymes in the cells?
2. Predictions of the metabolism directions for the compounds?
No, the reaction fingerprint was designed to be applied on ordinary chemical reactions, not specifically for biochemical reactions.
1. No, we are not aware of any publications on this topic.
2. If you are interested in predicting metabolic pathways, I suggest checking out our Metabolizer tool.
I hope this helps,