generatemd -I option

Hi,


I have a question regarding the -I option in generatemd.


I have a sdf file with an extra field containing the reference of the product.


If I use

Code:

generatemd c base.sdf -k CF -f 1024 -n 7 -n 3 -b -v -T -D -I reference -o base.cfp > base.out

for example, the fingerprint output base.cfp contains the reference right before the fingerprints (for example testref), which looks good to me.


I thought I could use this to do some clustering using the reference instead of the generated id (for which I had to use a home made script, which I provided in another topic http://www.chemaxon.com/forum/ftopic1299.html)


Now, if I try

Code:

jarp -f 1024 -t 0.3 -c 0.6 -z -v -y <base.cfp> base.jarp

I get the error

Code:

Error: For input string: "testref"

and if I try

Code:

nneib -f 1024 -t 0.3 -g -v <base.cfp> base.nn

or

Code:

nneib -f 1024 -t 0.3 -v <base.cfp> base.nn

I get the error

Code:

Error: For input string: "testref" java.lang.NumberFormatException: For input string: "testref"         at java.lang.NumberFormatException.forInputString(NumberFormatException.java:48)         at java.lang.Integer.parseInt(Integer.java:447)         at java.lang.Integer.parseInt(Integer.java:497)         at chemaxon.clustering.SpaceInputStream.loadOne(SpaceInputStream.java:109)         at chemaxon.clustering.SpaceInputStream.loadSpace(SpaceInputStream.java:61)         at chemaxon.clustering.NearestNeighbors.run(NearestNeighbors.java:254)         at chemaxon.clustering.NearestNeighbors.main(NearestNeighbors.java:385)

Could you point me in the right direction to use the option?


Thank you


Nicolas

Hi Nicolas,





jarp, and all other tools in the JKlustor package accept only integer identifiers. Does your reference field in your SDF contain an integer value?





Regards,


Miklos

Thanks Miklos,


It contains references of the type mr1234... so it will not work!


It would be nice to accept strings... is it possible to implement?


Nicolas

I believe it won't be hard to implement. I created a feature request in our issue tracking system. At the moment I cannot tell when can it be implemented and released.


The more you push us the sooner the new feature is delivered! :-)


Thanks


Miklos

I should push you hard, then! I really want it!!!


Let's hope a lot of people read this thread and ask for it... ;-)


Cheers,


Nicolas